Title: | N2CHCO2Et |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/10089 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Besora, Maria |
Formula: | C4H6N2O2 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB97D - Grimme-D2 |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | UFF |
Solvent | Heptane |
Eps= 1.911300 | |
Eps(inf)= 1.925989 |
Energy | Value | Units |
---|---|---|
SCF Done: | -415.673385500 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5138 | -0.6894 | -0.7602 | 1.1477 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.0507 | -31.8436 | -54.3260 | 3.7097 | 9.7292 | 0.5360 |
Energy | Value | Units |
---|---|---|
SCF Done: | -415.673385500 | Eh |
Zero-point correction | 0.102397 | Eh |
Thermal correction to Energy | 0.111071 | Eh |
Thermal correction to Enthalpy | 0.112016 | Eh |
Thermal correction to Gibbs Free Energy | 0.068206 | Eh |
Sum of electronic and zero-point Energies | -415.570989 | Eh |
Sum of electronic and thermal Energies | -415.562314 | Eh |
Sum of electronic and thermal Enthalpies | -415.561370 | Eh |
Sum of electronic and thermal Free Energies | -415.605179 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.5138 | -0.6894 | -0.7602 | 1.1477 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.0507 | -31.8436 | -54.3260 | 3.7097 | 9.7292 | 0.5360 |