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 | 32.87 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 41.55 | 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 | 6.29 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 35.39 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 138.68 | J mol-1 K-1 |
| Rotational | 39.31 | J mol-1 K-1 |
| Vibrational | 2.13 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 180.12 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 210.24 | kJ mol-1 |
Molecular Orbitals
Calculation failed
-------------------------------EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.2212 1.1386 -0.8625 0.0000 78.3900
2 -1.1787 0.3304 -1.1911 1.2000 78.3900
3 0.7355 1.9478 -0.5342 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Thu Dec 10 16:37:01 2020