O-methyl benzenecarbothioate
Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 3.72 | kJ mol-1 |
| Vibrational | 379.04 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 388.96 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 12.47 | J mol-1 K-1 |
| Vibrational | 118.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 151.80 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.40 | J mol-1 K-1 |
| Rotational | 125.85 | J mol-1 K-1 |
| Vibrational | 110.84 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 408.10 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 97.41 | kJ mol-1 |
Molecular Orbitals
- 1 -2470.70 eV View
- 2 -553.93 eV View
- 3 -303.78 eV View
- 4 -302.71 eV View
- 5 -300.92 eV View
- 6 -300.78 eV View
- 7 -300.70 eV View
- 8 -300.69 eV View
- 9 -300.51 eV View
- 10 -300.48 eV View
- 11 -236.40 eV View
- 12 -172.08 eV View
- 13 -171.99 eV View
- 14 -171.92 eV View
- 15 -37.62 eV View
- 16 -30.37 eV View
- 17 -27.89 eV View
- 18 -26.47 eV View
- 19 -25.60 eV View
- 20 -24.88 eV View
- 21 -21.65 eV View
- 22 -21.26 eV View
- 23 -19.21 eV View
- 24 -18.30 eV View
- 25 -16.99 eV View
- 26 -16.92 eV View
- 27 -15.95 eV View
- 28 -15.63 eV View
- 29 -14.88 eV View
- 30 -14.64 eV View
- 31 -13.95 eV View
- 32 -13.28 eV View
- 33 -12.50 eV View
- 34 -12.26 eV View
- 35 -12.06 eV View
- 36 -10.86 eV View
- 37 -8.66 eV View
- 38 -8.05 eV View
- 39 -7.45 eV View
- 40 -7.13 eV View
- 41 4.48 eV View
- 42 7.00 eV View
- 43 7.98 eV View
- 44 13.23 eV View
- 45 14.14 eV View
- 46 14.65 eV View
- 47 15.46 eV View
- 48 16.76 eV View
- 49 17.30 eV View
- 50 17.85 eV View
- 51 18.40 eV View
- 52 18.71 eV View
- 53 18.79 eV View
- 54 19.32 eV View
- 55 19.80 eV View
- 56 21.31 eV View
- 57 23.52 eV View
- 58 23.53 eV View
- 59 24.21 eV View
- 60 24.66 eV View
- 61 29.38 eV View
- 62 30.73 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 33.52 cm-1 View
- 2 102.41 cm-1 View
- 3 116.02 cm-1 View
- 4 136.24 cm-1 View
- 5 212.76 cm-1 View
- 6 231.53 cm-1 View
- 7 335.41 cm-1 View
- 8 354.58 cm-1 View
- 9 385.13 cm-1 View
- 10 464.29 cm-1 View
- 11 595.87 cm-1 View
- 12 609.27 cm-1 View
- 13 628.92 cm-1 View
- 14 683.58 cm-1 View
- 15 715.45 cm-1 View
- 16 789.57 cm-1 View
- 17 849.36 cm-1 View
- 18 949.09 cm-1 View
- 19 959.64 cm-1 View
- 20 981.72 cm-1 View
- 21 999.09 cm-1 View
- 22 1022.43 cm-1 View
- 23 1042.02 cm-1 View
- 24 1068.48 cm-1 View
- 25 1102.65 cm-1 View
- 26 1126.95 cm-1 View
- 27 1150.86 cm-1 View
- 28 1161.36 cm-1 View
- 29 1167.96 cm-1 View
- 30 1226.97 cm-1 View
- 31 1304.60 cm-1 View
- 32 1320.19 cm-1 View
- 33 1327.16 cm-1 View
- 34 1346.22 cm-1 View
- 35 1360.98 cm-1 View
- 36 1382.24 cm-1 View
- 37 1539.98 cm-1 View
- 38 1584.96 cm-1 View
- 39 1771.51 cm-1 View
- 40 1787.56 cm-1 View
- 41 3023.07 cm-1 View
- 42 3046.06 cm-1 View
- 43 3050.23 cm-1 View
- 44 3056.82 cm-1 View
- 45 3065.61 cm-1 View
- 46 3076.84 cm-1 View
- 47 3081.90 cm-1 View
- 48 3137.05 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -10.91 | kJ mol-1 |
| Polar Solvation Energy | -29.34 | kJ mol-1 |
| Nonpolar Solvation Energy | 18.43 | kJ mol-1 |
| Surface Area | 143.98 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 4.78 | Debye |