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 | 8.84 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 17.52 | 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 | 0.34 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 29.44 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 134.72 | J mol-1 K-1 |
| Rotational | 35.31 | J mol-1 K-1 |
| Vibrational | 0.06 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 170.08 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 173.76 | kJ mol-1 |
Molecular Orbitals
Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS-------------------------------
EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7938 0.1308 -1.7861 0.0000 78.3900
2 0.7454 0.1097 -1.8384 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Fri May 8 19:14:28 2020