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 | 18.18 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 51.44 | 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 | 10.12 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 236.12 | 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 -0.7589 0.1579 -1.7563 1.7000 78.3900
2 0.3356 0.1641 -1.7962 1.2000 78.3900
3 -1.5079 -0.9655 -3.1304 0.0000 78.3900
4 -1.0948 1.1958 -1.8530 1.2000 78.3900
5 -1.0470 -0.1865 -0.7573 1.2000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sun Oct 11 04:36:47 2020