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 | 10.85 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 20.77 | 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 | 17.48 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 50.74 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 165.40 | J mol-1 K-1 |
| Rotational | 101.21 | J mol-1 K-1 |
| Vibrational | 27.68 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 294.28 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | -304.86 | kJ mol-1 |
Molecular Orbitals
- 1 -2818.51 eV View
- 2 -2816.86 eV View
- 3 -1318.72 eV View
- 4 -279.99 eV View
- 5 -278.34 eV View
- 6 -210.36 eV View
- 7 -210.24 eV View
- 8 -210.24 eV View
- 9 -208.71 eV View
- 10 -208.62 eV View
- 11 -208.62 eV View
- 12 -100.61 eV View
- 13 -58.14 eV View
- 14 -57.88 eV View
- 15 -57.88 eV View
- 16 -27.04 eV View
- 17 -25.14 eV View
- 18 -11.88 eV View
- 19 -10.89 eV View
- 20 -10.88 eV View
- 21 -9.91 eV View
- 22 -9.15 eV View
- 23 -9.15 eV View
- 24 3.56 eV View
- 25 6.15 eV View
- 26 7.42 eV View
- 27 15.15 eV View
Vibrational Frequencies
Calculation failed
-------------------------------EPS= 78.39
INPUT FOR CAVITY DEFINITION
---------------------------
ATOM COORDINATES RADIUS EPS
1 -0.8837 -1.8911 0.6488 1.8100 78.3900
2 1.1104 -1.2415 1.5601 0.0000 78.3900
3 2.5171 -1.3383 2.8067 1.8100 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Sat Apr 11 02:09:05 2020