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 | 16.74 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 26.65 | 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 | 44.01 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 77.26 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 155.39 | J mol-1 K-1 |
| Rotational | 108.02 | J mol-1 K-1 |
| Vibrational | 45.30 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 308.71 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 682.53 | kJ mol-1 |
Molecular Orbitals
- 1 -64.43 eV View
- 2 -64.40 eV View
- 3 -64.40 eV View
- 4 -64.31 eV View
- 5 -64.31 eV View
- 6 -64.27 eV View
- 7 -7.01 eV View
- 8 -3.98 eV View
- 9 -3.98 eV View
- 10 1.09 eV View
- 11 1.24 eV View
- 12 1.40 eV View
- 13 1.40 eV View
- 14 3.22 eV View
- 15 3.22 eV View
- 16 3.43 eV View
- 17 4.91 eV View
- 18 4.92 eV View
- 19 5.37 eV View
- 20 7.11 eV View
- 21 7.11 eV View
- 22 7.31 eV View
- 23 7.31 eV View
- 24 10.73 eV View
- 25 15.73 eV View
- 26 15.73 eV View
- 27 15.98 eV View
- 28 15.98 eV View
- 29 20.85 eV View
- 30 22.21 eV View
Calculation failed
INPUT FOR CAVITY DEFINITION---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.2725 0.8701 -0.0241 0.0000 78.3900
2 -2.0805 -0.0775 -0.5567 0.0000 78.3900
3 -2.4055 -0.6850 -2.5507 0.0000 78.3900
4 -0.9228 -0.3450 -4.0123 0.0000 78.3900
5 0.8854 0.6024 -3.4797 0.0000 78.3900
6 1.2103 1.2102 -1.4857 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Apr 20 00:12:24 2020