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 | 29.46 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 39.38 | 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 | 55.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 88.58 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 154.77 | J mol-1 K-1 |
| Rotational | 99.67 | J mol-1 K-1 |
| Vibrational | 48.52 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 302.96 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 334.52 | kJ mol-1 |
Molecular Orbitals
- 1 -297.20 eV View
- 2 -61.86 eV View
- 3 -61.85 eV View
- 4 -61.85 eV View
- 5 -61.85 eV View
- 6 -16.28 eV View
- 7 -4.74 eV View
- 8 -4.73 eV View
- 9 -4.73 eV View
- 10 2.47 eV View
- 11 3.95 eV View
- 12 3.95 eV View
- 13 3.96 eV View
- 14 5.23 eV View
- 15 5.23 eV View
- 16 7.85 eV View
- 17 7.85 eV View
- 18 7.86 eV View
- 19 9.52 eV View
- 20 9.52 eV View
- 21 9.52 eV View
- 22 13.27 eV View
- 23 20.02 eV View
- 24 20.02 eV View
- 25 20.03 eV View
Vibrational Frequencies
| Vibration |
|
| Vectors |
|
| Balls |
|
Calculation failed
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7038 0.0711 -1.8046 1.7000 78.3900
2 -1.2732 1.7197 -2.2377 0.0000 78.3900
3 -2.1052 -0.9297 -1.2925 0.0000 78.3900
4 0.4784 0.1805 -0.4557 0.0000 78.3900
5 0.0847 -0.6850 -3.2318 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri May 30 09:29:15 2025