Title: | 000111692 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/88378 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 9 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: | -475.773074175 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5849 | 3.4602 | 2.9778 | 4.6025 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.4891 | -55.7095 | -51.8832 | 10.6298 | -4.1675 | -0.5941 |
Energy | Value | Units |
---|---|---|
SCF Done: | -475.773076142 | Eh |
Zero-point correction | 0.141369 | Eh |
Thermal correction to Energy | 0.151850 | Eh |
Thermal correction to Enthalpy | 0.152794 | Eh |
Thermal correction to Gibbs Free Energy | 0.104413 | Eh |
Sum of electronic and zero-point Energies | -475.631707 | Eh |
Sum of electronic and thermal Energies | -475.621227 | Eh |
Sum of electronic and thermal Enthalpies | -475.620282 | Eh |
Sum of electronic and thermal Free Energies | -475.668663 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.9277 | 4.5054 | -0.1560 | 4.6025 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.5528 | -54.6188 | -53.5340 | -5.6222 | -10.0835 | -1.2660 |