Title: | 000066012 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39733 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 4 N 2 O 3 |
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: | -603.502715254 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6067 | 0.0039 | 0.0556 | 2.6073 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.2218 | -61.0501 | -67.5543 | 0.0182 | -0.6443 | -0.0023 |
Energy | Value | Units |
---|---|---|
SCF Done: | -603.502714819 | Eh |
Zero-point correction | 0.102639 | Eh |
Thermal correction to Energy | 0.111797 | Eh |
Thermal correction to Enthalpy | 0.112741 | Eh |
Thermal correction to Gibbs Free Energy | 0.067096 | Eh |
Sum of electronic and zero-point Energies | -603.400076 | Eh |
Sum of electronic and thermal Energies | -603.390918 | Eh |
Sum of electronic and thermal Enthalpies | -603.389974 | Eh |
Sum of electronic and thermal Free Energies | -603.435619 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.6072 | 0.0045 | 0.0154 | 2.6072 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-102.0641 | -61.0501 | -67.5405 | 0.0099 | 0.0662 | 0.0164 |