Title: | 000289539 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/183326 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C5H7NO2 |
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: | -399.393577404 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.2400 | -0.2498 | -0.0010 | 4.2473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.0048 | -39.8037 | -47.6511 | -4.8194 | -0.0010 | 0.0041 |
Energy | Value | Units |
---|---|---|
SCF Done: | -399.393580216 | Eh |
Zero-point correction | 0.114006 | Eh |
Thermal correction to Energy | 0.122118 | Eh |
Thermal correction to Enthalpy | 0.123062 | Eh |
Thermal correction to Gibbs Free Energy | 0.080470 | Eh |
Sum of electronic and zero-point Energies | -399.279574 | Eh |
Sum of electronic and thermal Energies | -399.271462 | Eh |
Sum of electronic and thermal Enthalpies | -399.270518 | Eh |
Sum of electronic and thermal Free Energies | -399.313110 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.2301 | -0.3812 | 0.0010 | 4.2473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.9977 | -40.0856 | -47.6512 | 5.0692 | -0.0011 | -0.0041 |