Title: | 000054198 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/34917 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 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: | -605.893494220 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4211 | -2.1203 | 1.4446 | 5.1116 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.4768 | -58.4876 | -70.7098 | 6.7274 | -4.5159 | 1.9203 |
Energy | Value | Units |
---|---|---|
SCF Done: | -605.893469750 | Eh |
Zero-point correction | 0.147621 | Eh |
Thermal correction to Energy | 0.158317 | Eh |
Thermal correction to Enthalpy | 0.159261 | Eh |
Thermal correction to Gibbs Free Energy | 0.110623 | Eh |
Sum of electronic and zero-point Energies | -605.745849 | Eh |
Sum of electronic and thermal Energies | -605.735153 | Eh |
Sum of electronic and thermal Enthalpies | -605.734209 | Eh |
Sum of electronic and thermal Free Energies | -605.782847 | Eh |
X | Y | Z | Total |
---|---|---|---|
-4.4809 | 1.8110 | -1.6645 | 5.1116 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.7575 | -58.8940 | -70.8654 | -7.0727 | 5.0183 | 0.8724 |