Title: | 000124704 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90626 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 7 N 5 O 1 |
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: | -581.092802332 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.5487 | -2.0296 | -0.2487 | 5.9135 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-37.3969 | -68.5871 | -70.4907 | -3.0113 | -7.5267 | 1.3689 |
Energy | Value | Units |
---|---|---|
SCF Done: | -581.092836458 | Eh |
Zero-point correction | 0.139155 | Eh |
Thermal correction to Energy | 0.149718 | Eh |
Thermal correction to Enthalpy | 0.150663 | Eh |
Thermal correction to Gibbs Free Energy | 0.101880 | Eh |
Sum of electronic and zero-point Energies | -580.953681 | Eh |
Sum of electronic and thermal Energies | -580.943118 | Eh |
Sum of electronic and thermal Enthalpies | -580.942174 | Eh |
Sum of electronic and thermal Free Energies | -580.990957 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.4280 | 2.3465 | 0.0012 | 5.9135 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-36.6387 | -68.9710 | -72.0157 | 4.1792 | -0.0084 | -0.0326 |