Title: | 000064950 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38763 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 8 N 2 O 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -455.687858846 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5120 | 1.3550 | -1.2021 | 1.8823 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-50.1902 | -60.7896 | -60.7655 | 15.1924 | -1.3927 | 0.4962 |
Energy | Value | Units |
---|---|---|
SCF Done: | -455.687853520 | Eh |
Zero-point correction | 0.140864 | Eh |
Thermal correction to Energy | 0.150025 | Eh |
Thermal correction to Enthalpy | 0.150969 | Eh |
Thermal correction to Gibbs Free Energy | 0.105796 | Eh |
Sum of electronic and zero-point Energies | -455.546990 | Eh |
Sum of electronic and thermal Energies | -455.537829 | Eh |
Sum of electronic and thermal Enthalpies | -455.536884 | Eh |
Sum of electronic and thermal Free Energies | -455.582057 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5549 | -1.3826 | 1.1506 | 1.8823 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-49.5926 | -61.6161 | -60.8350 | -14.7626 | 0.5997 | 0.7192 |