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 | 321.62 | kJ mol-1 |
| Total (Trans. + Rot. + Vib.) | 331.54 | 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 | 76.60 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 109.86 | J mol-1 K-1 |
| Entropy | ||
| Property | Value | Unit |
| Translational | 160.63 | J mol-1 K-1 |
| Rotational | 106.08 | J mol-1 K-1 |
| Vibrational | 61.30 | J mol-1 K-1 |
| Total (Trans. + Rot. + Vib.) | 328.01 | J mol-1 K-1 |
| Other Properties | ||
| Property | Value | Unit |
| Heat of Formation | 42.33 | kJ mol-1 |
Molecular Orbitals
- 1 -300.34 eV View
- 2 -299.85 eV View
- 3 -299.55 eV View
- 4 -297.05 eV View
- 5 -63.35 eV View
- 6 -27.54 eV View
- 7 -23.99 eV View
- 8 -22.17 eV View
- 9 -18.71 eV View
- 10 -15.59 eV View
- 11 -14.86 eV View
- 12 -13.92 eV View
- 13 -13.44 eV View
- 14 -12.29 eV View
- 15 -11.69 eV View
- 16 -10.43 eV View
- 17 -10.32 eV View
- 18 -5.67 eV View
- 19 2.61 eV View
- 20 5.24 eV View
- 21 6.35 eV View
- 22 12.95 eV View
- 23 16.64 eV View
- 24 17.49 eV View
- 25 18.20 eV View
- 26 19.36 eV View
- 27 20.01 eV View
- 28 20.69 eV View
- 29 20.88 eV View
- 30 21.24 eV View
- 31 21.83 eV View
- 32 23.08 eV View
- 33 23.67 eV View
- 34 23.89 eV View
Calculation failed
6 0.4730 2.5258 -2.5509 1.2000 78.39007 -1.1857 2.6201 -1.9391 1.2000 78.3900
8 -0.8369 1.8489 -3.5283 1.2000 78.3900
9 1.4988 1.2451 -0.6647 1.2000 78.3900
10 0.6537 -0.1449 0.0352 1.2000 78.3900
11 -0.0183 1.4798 0.2147 1.2000 78.3900
12 -2.0041 0.1524 -0.5293 1.2000 78.3900
13 -1.5401 -1.1486 -1.6192 1.2000 78.3900
14 -2.7643 0.9284 -2.8364 0.0000 78.3900
**** ERROR **** PCM SPHERE(S) MUST HAVE A POSITIVE RADIUS
EXECUTION OF GAMESS TERMINATED -ABNORMALLY- AT Wed Dec 9 01:50:56 2020