Title: | K |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/215619 |
Program: | Gaussian 16 ES64L-G16RevA.03 |
Author: | Kojasoy, Volga |
Formula: | C2H6S3 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RM062X |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1273.87566950 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | 1.4377 | 0.0043 | 1.4377 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.4506 | -52.8311 | -54.0920 | -0.0135 | 4.1902 | 0.0033 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1273.87566950 | Eh |
Zero-point correction | 0.079511 | Eh |
Thermal correction to Energy | 0.087414 | Eh |
Thermal correction to Enthalpy | 0.088358 | Eh |
Thermal correction to Gibbs Free Energy | 0.046323 | Eh |
Sum of electronic and zero-point Energies | -1273.796158 | Eh |
Sum of electronic and thermal Energies | -1273.788256 | Eh |
Sum of electronic and thermal Enthalpies | -1273.787312 | Eh |
Sum of electronic and thermal Free Energies | -1273.829347 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0005 | 1.4377 | 0.0043 | 1.4377 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-47.4506 | -52.8311 | -54.0920 | -0.0135 | 4.1902 | 0.0033 |