Title: | /vacuum/complexes cchagnhc |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/17105 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C 5 H 5 N 2 Ag 1 |
Calculation type: | Single point Structure |
Method(s): | RB3LYP - Grimme-D3 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -449.994857733 | Eh |
Zero-point correction | 0.091595 | Eh |
Thermal correction to Energy | 0.100249 | Eh |
Thermal correction to Enthalpy | 0.101194 | Eh |
Thermal correction to Gibbs Free Energy | 0.056205 | Eh |
Sum of electronic and zero-point Energies | -449.903262 | Eh |
Sum of electronic and thermal Energies | -449.894608 | Eh |
Sum of electronic and thermal Enthalpies | -449.893664 | Eh |
Sum of electronic and thermal Free Energies | -449.938653 | Eh |
X | Y | Z | Total |
---|---|---|---|
10.6595 | 0.0013 | 0.0031 | 10.6595 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-56.5444 | -51.0212 | -65.9211 | -0.0052 | -0.0047 | -0.0001 |