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 | 21.02 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 29.70 | 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 | 16.95 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 46.05 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 156.77 | J mol-1 K-1 |
| Rotational | 65.04 | J mol-1 K-1 |
| Vibrational | 12.92 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 234.73 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -783.00 | kJ mol-1 |
Molecular Orbitals
Vibrational Frequencies
| Vibration |
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Calculation failed
-------------------------------EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.7979 0.1174 -1.9183 0.0000 78.3900
2 -0.7169 -1.2735 -1.7609 1.3500 78.3900
3 -0.8787 1.5084 -2.0748 1.3500 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Apr 20 16:03:40 2020