Pyrimidine
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 | 198.23 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 208.15 | 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 | 42.78 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 76.03 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 163.40 | J mol-1 K-1 |
| Rotational | 106.58 | J mol-1 K-1 |
| Vibrational | 18.62 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 288.60 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 158.70 | kJ mol-1 |
Molecular Orbitals
- 1 -417.80 eV View
- 2 -417.80 eV View
- 3 -302.54 eV View
- 4 -302.04 eV View
- 5 -302.04 eV View
- 6 -301.12 eV View
- 7 -33.99 eV View
- 8 -30.59 eV View
- 9 -27.71 eV View
- 10 -22.58 eV View
- 11 -22.43 eV View
- 12 -18.69 eV View
- 13 -16.88 eV View
- 14 -16.46 eV View
- 15 -14.75 eV View
- 16 -14.44 eV View
- 17 -14.08 eV View
- 18 -10.65 eV View
- 19 -9.40 eV View
- 20 -8.88 eV View
- 21 -8.75 eV View
- 22 6.00 eV View
- 23 6.12 eV View
- 24 12.40 eV View
- 25 15.56 eV View
- 26 16.69 eV View
- 27 17.26 eV View
- 28 18.34 eV View
- 29 19.97 eV View
- 30 21.00 eV View
- 31 22.58 eV View
- 32 23.25 eV View
- 33 27.55 eV View
- 34 28.45 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
- 1 343.94 cm-1 View
- 2 383.39 cm-1 View
- 3 631.90 cm-1 View
- 4 636.72 cm-1 View
- 5 654.33 cm-1 View
- 6 798.77 cm-1 View
- 7 913.13 cm-1 View
- 8 926.07 cm-1 View
- 9 989.06 cm-1 View
- 10 996.43 cm-1 View
- 11 1009.72 cm-1 View
- 12 1062.42 cm-1 View
- 13 1066.98 cm-1 View
- 14 1111.13 cm-1 View
- 15 1137.64 cm-1 View
- 16 1236.01 cm-1 View
- 17 1434.06 cm-1 View
- 18 1524.73 cm-1 View
- 19 1725.46 cm-1 View
- 20 1742.38 cm-1 View
- 21 2988.90 cm-1 View
- 22 3033.89 cm-1 View
- 23 3035.53 cm-1 View
- 24 3086.69 cm-1 View
Aqueous Solvation Energy at 298.15 K
| Surface |
|
| Dipole |
|
| Translucent Molecule |
|
| Property | Value | Unit |
| Total Solvation Energy | -10.65 | kJ mol-1 |
| Polar Solvation Energy | -17.73 | kJ mol-1 |
| Nonpolar Solvation Energy | 7.06 | kJ mol-1 |
| Surface Area | 89.59 | Å2 |
| Charge of Molecule | 0 | |
| Dipole | 2.58 | Debye |