Title: | 000108436 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85991 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 11 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: | -553.112995891 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.0904 | -0.7477 | -0.1323 | 4.1602 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.6313 | -60.8121 | -66.1795 | 2.8772 | 5.1913 | -3.5412 |
Energy | Value | Units |
---|---|---|
SCF Done: | -553.112986936 | Eh |
Zero-point correction | 0.177342 | Eh |
Thermal correction to Energy | 0.188560 | Eh |
Thermal correction to Enthalpy | 0.189504 | Eh |
Thermal correction to Gibbs Free Energy | 0.139239 | Eh |
Sum of electronic and zero-point Energies | -552.935645 | Eh |
Sum of electronic and thermal Energies | -552.924427 | Eh |
Sum of electronic and thermal Enthalpies | -552.923483 | Eh |
Sum of electronic and thermal Free Energies | -552.973748 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.0913 | 0.7536 | -0.0194 | 4.1602 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-78.8190 | -61.0153 | -66.2794 | 2.6929 | -5.3356 | 3.7341 |