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.) | 100.62 | 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 | 18.16 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 51.42 | 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 |
Molecular Orbitals
Vibrational Frequencies
| Vibration |
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Calculation failed
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7597 0.0695 -1.7917 1.7000 78.3900
2 0.3334 0.0197 -1.8391 1.2000 78.3900
3 -1.1507 -0.5995 -2.5657 1.2000 78.3900
4 -1.3965 1.8724 -2.0274 0.0000 78.3900
5 -1.0639 -0.3402 -0.8227 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Apr 4 22:58:11 2020