Title: | 000011163 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/7421 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 8 N 2 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: | -491.825856831 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2062 | 3.3231 | 0.2925 | 3.5473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.8924 | -53.5844 | -50.3200 | -7.7779 | 0.0288 | -0.8614 |
Energy | Value | Units |
---|---|---|
SCF Done: | -491.825838506 | Eh |
Zero-point correction | 0.130761 | Eh |
Thermal correction to Energy | 0.140296 | Eh |
Thermal correction to Enthalpy | 0.141240 | Eh |
Thermal correction to Gibbs Free Energy | 0.094487 | Eh |
Sum of electronic and zero-point Energies | -491.695077 | Eh |
Sum of electronic and thermal Energies | -491.685542 | Eh |
Sum of electronic and thermal Enthalpies | -491.684598 | Eh |
Sum of electronic and thermal Free Energies | -491.731351 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.5107 | 3.2089 | -0.0648 | 3.5473 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.2864 | -55.0797 | -50.2023 | 8.7602 | 0.5025 | -0.1173 |