Molecule Viewer
Thermodynamics at 298.15 K and standard pressure
| Enthalpy | ||
| Property | Value | Unit |
| Translational | 6.20 | kJ mol-1 |
| Rotational | 0.00 | kJ mol-1 |
| Vibrational | 0.00 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 6.20 | kJ mol-1 |
| Heat Capacity at Constant Pressure | ||
| Property | Value | Unit |
| Translational | 20.79 | J mol-1 K-1 |
| Rotational | 0.00 | J mol-1 K-1 |
| Vibrational | 0.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 20.79 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 148.37 | J mol-1 K-1 |
| Rotational | 0.00 | J mol-1 K-1 |
| Vibrational | 0.00 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 148.37 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 146.30 | kJ mol-1 |
Vibrational Frequencies
| Vibration |
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| Vectors |
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| Balls |
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Calculation failed
INPUT FOR ISOTROPIC DIELECTRICS
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EPS= 78.39
INPUT FOR CAVITY DEFINITION
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ATOM COORDINATES RADIUS EPS
1 0.1111 0.6162 0.0818 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Apr 1 21:17:55 2020