Title: | 000124353 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90852 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 9 H 10 N 2 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: | -683.219165594 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5622 | -1.7007 | -1.0554 | 3.2513 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.0684 | -87.7917 | -78.9135 | 13.4328 | 7.8468 | -1.7677 |
Energy | Value | Units |
---|---|---|
SCF Done: | -683.219139310 | Eh |
Zero-point correction | 0.180779 | Eh |
Thermal correction to Energy | 0.194088 | Eh |
Thermal correction to Enthalpy | 0.195032 | Eh |
Thermal correction to Gibbs Free Energy | 0.138504 | Eh |
Sum of electronic and zero-point Energies | -683.038361 | Eh |
Sum of electronic and thermal Energies | -683.025051 | Eh |
Sum of electronic and thermal Enthalpies | -683.024107 | Eh |
Sum of electronic and thermal Free Energies | -683.080635 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5749 | -1.9422 | 0.4130 | 3.2516 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.7609 | -84.2495 | -81.1943 | 14.0276 | -5.6467 | 2.8339 |