Title: | 000146166 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87243 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 8 N 2 O 4 |
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: | -757.128300295 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.5025 | -1.4554 | 1.7608 | 5.0489 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.4295 | -95.2704 | -82.2649 | -1.7823 | -4.8128 | 1.8670 |
Energy | Value | Units |
---|---|---|
SCF Done: | -757.128291363 | Eh |
Zero-point correction | 0.161608 | Eh |
Thermal correction to Energy | 0.175556 | Eh |
Thermal correction to Enthalpy | 0.176500 | Eh |
Thermal correction to Gibbs Free Energy | 0.119624 | Eh |
Sum of electronic and zero-point Energies | -756.966684 | Eh |
Sum of electronic and thermal Energies | -756.952736 | Eh |
Sum of electronic and thermal Enthalpies | -756.951791 | Eh |
Sum of electronic and thermal Free Energies | -757.008667 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.6711 | -1.2345 | -1.4670 | 5.0493 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-98.6818 | -94.6736 | -83.9274 | 2.2754 | -5.6299 | -2.9110 |