Title: | 000065249 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/38591 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 9 N 1 O 4 |
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: | -550.941258376 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7289 | -1.2641 | -0.7194 | 2.2593 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.3719 | -51.3148 | -64.2397 | -1.5712 | 11.3734 | 0.1631 |
Energy | Value | Units |
---|---|---|
SCF Done: | -550.941245767 | Eh |
Zero-point correction | 0.145608 | Eh |
Thermal correction to Energy | 0.157221 | Eh |
Thermal correction to Enthalpy | 0.158166 | Eh |
Thermal correction to Gibbs Free Energy | 0.106987 | Eh |
Sum of electronic and zero-point Energies | -550.795638 | Eh |
Sum of electronic and thermal Energies | -550.784024 | Eh |
Sum of electronic and thermal Enthalpies | -550.783080 | Eh |
Sum of electronic and thermal Free Energies | -550.834259 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.7178 | 0.7736 | 1.2469 | 2.2592 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-53.1848 | -54.2239 | -62.8313 | 5.8152 | -9.2535 | 5.5960 |