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 | 5.99 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 14.66 | 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 | 1.66 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 30.76 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 149.39 | J mol-1 K-1 |
| Rotational | 50.43 | J mol-1 K-1 |
| Vibrational | 0.42 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 200.24 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -282.90 | kJ mol-1 |
Molecular Orbitals
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.9275 0.1622 -1.7384 0.0000 78.3900
2 -0.0585 1.4842 -1.8539 1.3500 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Nov 12 15:29:56 2020