Title: | 000108603 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85874 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 2 H 6 N 2 O 1 |
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: | -264.130867229 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5604 | 1.6944 | 0.0045 | 3.0703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.5521 | -28.4447 | -32.4040 | -3.6103 | -0.0026 | -0.0039 |
Energy | Value | Units |
---|---|---|
SCF Done: | -264.130864011 | Eh |
Zero-point correction | 0.087276 | Eh |
Thermal correction to Energy | 0.092809 | Eh |
Thermal correction to Enthalpy | 0.093753 | Eh |
Thermal correction to Gibbs Free Energy | 0.059185 | Eh |
Sum of electronic and zero-point Energies | -264.043588 | Eh |
Sum of electronic and thermal Energies | -264.038055 | Eh |
Sum of electronic and thermal Enthalpies | -264.037111 | Eh |
Sum of electronic and thermal Free Energies | -264.071679 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5982 | 1.6358 | 0.0043 | 3.0703 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-22.9513 | -28.3567 | -32.4040 | -3.8765 | -0.0009 | -0.0046 |