4-sulfanylbenzoic acid
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 | 311.04 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 320.96 | 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 | 117.54 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 150.80 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 171.57 | J mol-1 K-1 |
| Rotational | 125.98 | J mol-1 K-1 |
| Vibrational | 108.53 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 406.08 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -257.71 | kJ mol-1 |
Molecular Orbitals
- 1 -2474.20 eV View
- 2 -552.13 eV View
- 3 -550.78 eV View
- 4 -304.00 eV View
- 5 -301.78 eV View
- 6 -301.00 eV View
- 7 -300.97 eV View
- 8 -300.94 eV View
- 9 -300.79 eV View
- 10 -300.71 eV View
- 11 -239.51 eV View
- 12 -175.22 eV View
- 13 -175.13 eV View
- 14 -175.04 eV View
- 15 -37.72 eV View
- 16 -34.37 eV View
- 17 -30.68 eV View
- 18 -27.98 eV View
- 19 -26.69 eV View
- 20 -25.10 eV View
- 21 -22.06 eV View
- 22 -21.64 eV View
- 23 -19.99 eV View
- 24 -17.99 eV View
- 25 -16.50 eV View
- 26 -16.36 eV View
- 27 -15.49 eV View
- 28 -15.43 eV View
- 29 -15.11 eV View
- 30 -14.86 eV View
- 31 -13.37 eV View
- 32 -13.28 eV View
- 33 -12.67 eV View
- 34 -12.04 eV View
- 35 -11.26 eV View
- 36 -10.44 eV View
- 37 -9.31 eV View
- 38 -9.22 eV View
- 39 -8.32 eV View
- 40 -7.16 eV View
- 41 5.50 eV View
- 42 6.75 eV View
- 43 9.57 eV View
- 44 10.77 eV View
- 45 12.70 eV View
- 46 13.52 eV View
- 47 15.00 eV View
- 48 16.40 eV View
- 49 17.11 eV View
- 50 17.99 eV View
- 51 18.71 eV View
- 52 19.42 eV View
- 53 20.64 eV View
- 54 22.03 eV View
- 55 23.21 eV View
- 56 23.30 eV View
- 57 24.40 eV View
- 58 27.01 eV View
- 59 29.70 eV View
- 60 30.26 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 25.55 cm-1 View
- 2 77.84 cm-1 View
- 3 166.91 cm-1 View
- 4 209.55 cm-1 View
- 5 244.44 cm-1 View
- 6 281.23 cm-1 View
- 7 313.14 cm-1 View
- 8 351.69 cm-1 View
- 9 433.22 cm-1 View
- 10 458.94 cm-1 View
- 11 501.08 cm-1 View
- 12 526.22 cm-1 View
- 13 628.67 cm-1 View
- 14 631.48 cm-1 View
- 15 637.65 cm-1 View
- 16 732.20 cm-1 View
- 17 845.67 cm-1 View
- 18 846.08 cm-1 View
- 19 880.43 cm-1 View
- 20 979.20 cm-1 View
- 21 981.40 cm-1 View
- 22 1005.76 cm-1 View
- 23 1036.91 cm-1 View
- 24 1127.99 cm-1 View
- 25 1139.10 cm-1 View
- 26 1172.86 cm-1 View
- 27 1218.25 cm-1 View
- 28 1232.78 cm-1 View
- 29 1304.56 cm-1 View
- 30 1322.68 cm-1 View
- 31 1455.96 cm-1 View
- 32 1529.18 cm-1 View
- 33 1598.33 cm-1 View
- 34 1691.80 cm-1 View
- 35 1762.29 cm-1 View
- 36 1788.27 cm-1 View
- 37 1970.65 cm-1 View
- 38 3037.52 cm-1 View
- 39 3042.67 cm-1 View
- 40 3051.54 cm-1 View
- 41 3058.38 cm-1 View
- 42 3852.45 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -13.29 | kJ mol-1 |
| Polar Solvation Energy | -29.86 | kJ mol-1 |
| Nonpolar Solvation Energy | 16.59 | kJ mol-1 |
| Surface Area | 138.95 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 3.30 | Debye |