Title: | /vacuum/complexes pcl3mosh3 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/16417 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | H 3 Cl 3 Mo 1 P 1 S 3 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2986.40150349 | Eh |
Zero-point correction | 0.034878 | Eh |
Thermal correction to Energy | 0.048842 | Eh |
Thermal correction to Enthalpy | 0.049786 | Eh |
Thermal correction to Gibbs Free Energy | -0.009469 | Eh |
Sum of electronic and zero-point Energies | -2986.366625 | Eh |
Sum of electronic and thermal Energies | -2986.352661 | Eh |
Sum of electronic and thermal Enthalpies | -2986.351717 | Eh |
Sum of electronic and thermal Free Energies | -2986.410973 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.0039 | -0.0021 | -2.2960 | 3.7809 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.1524 | -102.2555 | -94.9953 | 0.0042 | 3.9660 | 0.0028 |