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 | 90.70 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 100.61 | 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 | 18.17 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 51.43 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 147.32 | J mol-1 K-1 |
| Rotational | 78.68 | J mol-1 K-1 |
| Vibrational | 10.09 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 236.09 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 107.01 | kJ mol-1 |
Calculation failed
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 0.9777 0.0527 0.0439 1.7000 78.3900
2 2.9043 0.0527 0.0438 0.0000 78.3900
3 0.5757 -0.6870 -0.6567 1.2000 78.3900
4 0.5757 1.0292 -0.2466 1.2000 78.3900
5 0.5758 -0.1841 1.0348 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Sep 3 09:16:41 2020