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 | 14.35 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 23.03 | 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 | 23.40 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 52.50 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 163.23 | J mol-1 K-1 |
| Rotational | 73.74 | J mol-1 K-1 |
| Vibrational | 20.90 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 257.87 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -361.53 | kJ mol-1 |
Molecular Orbitals
- 1 -2820.41 eV View
- 2 -2820.41 eV View
- 3 -281.55 eV View
- 4 -281.53 eV View
- 5 -211.92 eV View
- 6 -211.91 eV View
- 7 -211.82 eV View
- 8 -211.82 eV View
- 9 -211.81 eV View
- 10 -211.81 eV View
- 11 -125.53 eV View
- 12 -27.79 eV View
- 13 -27.67 eV View
- 14 -13.45 eV View
- 15 -12.92 eV View
- 16 -12.08 eV View
- 17 -12.08 eV View
- 18 -10.75 eV View
- 19 -10.75 eV View
- 20 6.41 eV View
- 21 6.41 eV View
- 22 8.42 eV View
- 23 20.69 eV View
Vibrational Frequencies
Calculation failed
-------------------------------EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -1.3212 0.2476 -1.7386 0.0000 78.3900
2 0.3831 0.5651 -1.9270 1.8100 78.3900
3 -3.0254 -0.0691 -1.5502 1.8100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Mon Oct 5 12:55:52 2020