Title: | 000066644 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39250 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 7 N 1 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: | -550.643869490 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4774 | 0.7461 | -2.1545 | 5.0245 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-62.4412 | -54.5115 | -67.1137 | 4.6400 | -0.7033 | 2.5027 |
Energy | Value | Units |
---|---|---|
SCF Done: | -550.643863167 | Eh |
Zero-point correction | 0.130809 | Eh |
Thermal correction to Energy | 0.140959 | Eh |
Thermal correction to Enthalpy | 0.141903 | Eh |
Thermal correction to Gibbs Free Energy | 0.094956 | Eh |
Sum of electronic and zero-point Energies | -550.513055 | Eh |
Sum of electronic and thermal Energies | -550.502904 | Eh |
Sum of electronic and thermal Enthalpies | -550.501960 | Eh |
Sum of electronic and thermal Free Energies | -550.548907 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.4916 | -0.8389 | -2.0898 | 5.0245 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.0847 | -54.8538 | -67.0765 | 5.2191 | 0.4645 | -2.2115 |