Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 2.48 | kJ mol-1 |
| Vibrational | 4.20 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 12.87 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 8.31 | J mol-1 K-1 |
| Vibrational | 3.96 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 33.06 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 164.29 | J mol-1 K-1 |
| Rotational | 54.48 | J mol-1 K-1 |
| Vibrational | 1.61 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 220.38 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -225.52 | kJ mol-1 |
Molecular Orbitals
- 1 -13190.98 eV View
- 2 -1733.13 eV View
- 3 -1573.37 eV View
- 4 -1573.37 eV View
- 5 -1573.36 eV View
- 6 -249.87 eV View
- 7 -186.96 eV View
- 8 -186.89 eV View
- 9 -186.89 eV View
- 10 -64.31 eV View
- 11 -61.34 eV View
- 12 -61.33 eV View
- 13 -61.33 eV View
- 14 -61.31 eV View
- 15 -61.31 eV View
- 16 -22.28 eV View
- 17 -9.05 eV View
- 18 -8.57 eV View
- 19 -8.57 eV View
- 20 2.33 eV View
- 21 5.77 eV View
- 22 5.77 eV View
- 23 11.09 eV View
- 24 2915.05 eV View
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 0.3482 -0.5606 -0.2746 1.9500 78.3900
2 1.6515 0.5697 0.2557 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu May 7 04:30:29 2020