Title: | 000148339 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87211 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 2 N 4 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: | -522.318854531 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0007 | 5.7937 | 0.0021 | 5.7937 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.9205 | -59.3792 | -55.7874 | 0.0023 | -5.2383 | -0.0020 |
Energy | Value | Units |
---|---|---|
SCF Done: | -522.318855651 | Eh |
Zero-point correction | 0.064331 | Eh |
Thermal correction to Energy | 0.074068 | Eh |
Thermal correction to Enthalpy | 0.075012 | Eh |
Thermal correction to Gibbs Free Energy | 0.027797 | Eh |
Sum of electronic and zero-point Energies | -522.254525 | Eh |
Sum of electronic and thermal Energies | -522.244788 | Eh |
Sum of electronic and thermal Enthalpies | -522.243844 | Eh |
Sum of electronic and thermal Free Energies | -522.291058 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0007 | -5.7937 | 0.0003 | 5.7937 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.0653 | -59.3649 | -55.6425 | -0.0001 | 5.1225 | 0.0000 |