Title: | 000109898 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/84876 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 6 N 2 O 2 |
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: | -491.512303070 | Eh |
X | Y | Z | Total |
---|---|---|---|
-8.7713 | -0.0002 | -0.0014 | 8.7713 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.4268 | -52.3920 | -60.5916 | -0.0002 | -0.0012 | 0.0005 |
Energy | Value | Units |
---|---|---|
SCF Done: | -491.512303070 | Eh |
Zero-point correction | 0.116875 | Eh |
Thermal correction to Energy | 0.125295 | Eh |
Thermal correction to Enthalpy | 0.126239 | Eh |
Thermal correction to Gibbs Free Energy | 0.083431 | Eh |
Sum of electronic and zero-point Energies | -491.395428 | Eh |
Sum of electronic and thermal Energies | -491.387008 | Eh |
Sum of electronic and thermal Enthalpies | -491.386064 | Eh |
Sum of electronic and thermal Free Energies | -491.428872 | Eh |
X | Y | Z | Total |
---|---|---|---|
8.7713 | 0.0000 | 0.0014 | 8.7713 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.6515 | -52.3920 | -60.5916 | 0.0000 | -0.0014 | -0.0005 |