Title: | 000124947 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90516 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 14 H 4 N 2 O 8 |
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: | -1245.57718106 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | -0.0001 | -0.0072 | 0.0072 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-182.7272 | -161.4755 | -129.4712 | -4.4776 | 0.0047 | -0.0001 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1245.57717661 | Eh |
Zero-point correction | 0.164118 | Eh |
Thermal correction to Energy | 0.181810 | Eh |
Thermal correction to Enthalpy | 0.182754 | Eh |
Thermal correction to Gibbs Free Energy | 0.117863 | Eh |
Sum of electronic and zero-point Energies | -1245.413059 | Eh |
Sum of electronic and thermal Energies | -1245.395367 | Eh |
Sum of electronic and thermal Enthalpies | -1245.394422 | Eh |
Sum of electronic and thermal Free Energies | -1245.459313 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0001 | 0.0001 | 0.0072 | 0.0072 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-182.6761 | -161.5268 | -129.4712 | 4.5971 | -0.0047 | 0.0000 |