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 | 14.57 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 23.24 | 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 | 2.23 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 31.33 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 160.21 | J mol-1 K-1 |
| Rotational | 63.16 | J mol-1 K-1 |
| Vibrational | 0.56 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 223.93 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -635.42 | kJ mol-1 |
Molecular Orbitals
- 1 -1316.88 eV View
- 2 -701.28 eV View
- 3 -701.27 eV View
- 4 -98.82 eV View
- 5 -56.26 eV View
- 6 -56.16 eV View
- 7 -56.16 eV View
- 8 -36.53 eV View
- 9 -36.40 eV View
- 10 -10.72 eV View
- 11 -10.69 eV View
- 12 -10.69 eV View
- 13 -9.73 eV View
- 14 -9.73 eV View
- 15 -9.69 eV View
- 16 5.68 eV View
- 17 7.31 eV View
- 18 7.31 eV View
- 19 16.99 eV View
Vibrational Frequencies
Calculation failed
-------------------------------EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 2.2135 -0.5924 1.1773 1.3500 78.3900
2 0.1165 0.3912 -1.5033 1.3500 78.3900
3 1.1650 -0.1006 -0.1630 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat May 30 23:48:48 2020