Title: | 000115021 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90015 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 5 N 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -415.526465813 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5909 | -0.7228 | -0.0001 | 1.7474 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-31.6173 | -27.2433 | -51.3406 | 2.6109 | 0.0014 | 0.0008 |
Energy | Value | Units |
---|---|---|
SCF Done: | -415.526445129 | Eh |
Zero-point correction | 0.100848 | Eh |
Thermal correction to Energy | 0.108199 | Eh |
Thermal correction to Enthalpy | 0.109143 | Eh |
Thermal correction to Gibbs Free Energy | 0.069050 | Eh |
Sum of electronic and zero-point Energies | -415.425597 | Eh |
Sum of electronic and thermal Energies | -415.418246 | Eh |
Sum of electronic and thermal Enthalpies | -415.417302 | Eh |
Sum of electronic and thermal Free Energies | -415.457395 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.4038 | 0.5635 | 0.0001 | 1.5126 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-32.1253 | -26.8949 | -51.3408 | -2.0606 | -0.0013 | 0.0009 |