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 | 109.91 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 119.82 | 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 | 26.96 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 60.22 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 162.42 | J mol-1 K-1 |
| Rotational | 99.81 | J mol-1 K-1 |
| Vibrational | 36.33 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 298.56 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -171.96 | kJ mol-1 |
Molecular Orbitals
- 1 -2817.22 eV View
- 2 -1316.43 eV View
- 3 -298.17 eV View
- 4 -278.76 eV View
- 5 -209.13 eV View
- 6 -209.02 eV View
- 7 -209.02 eV View
- 8 -98.59 eV View
- 9 -56.11 eV View
- 10 -55.81 eV View
- 11 -55.80 eV View
- 12 -26.03 eV View
- 13 -23.27 eV View
- 14 -13.44 eV View
- 15 -13.43 eV View
- 16 -11.06 eV View
- 17 -9.88 eV View
- 18 -9.84 eV View
- 19 -8.53 eV View
- 20 4.50 eV View
- 21 7.18 eV View
- 22 11.05 eV View
- 23 16.67 eV View
- 24 20.36 eV View
- 25 20.61 eV View
- 26 21.89 eV View
Vibrational Frequencies
| Vibration |
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| Vectors |
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| Balls |
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Calculation failed
INPUT FOR CAVITY DEFINITION---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7412 -0.0696 -1.7799 1.7000 78.3900
2 0.3411 -0.1548 -1.8247 1.2000 78.3900
3 -1.1815 -0.6930 -2.5590 1.2000 78.3900
4 -1.2927 1.7075 -2.0347 0.0000 78.3900
5 -1.0852 -0.4187 -0.8063 1.2000 78.3900
6 -0.5093 3.4269 -2.0223 1.8100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri Dec 4 00:44:30 2020