Title: | 000054338 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/34835 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 9 N 4 O 1 P 1 S 2 |
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: | -1550.42100645 | Eh |
X | Y | Z | Total |
---|---|---|---|
-3.2177 | -4.5077 | 0.5713 | 5.5677 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.9919 | -81.0227 | -91.1976 | -7.7776 | 7.4712 | -7.7567 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1550.42101104 | Eh |
Zero-point correction | 0.134586 | Eh |
Thermal correction to Energy | 0.149610 | Eh |
Thermal correction to Enthalpy | 0.150554 | Eh |
Thermal correction to Gibbs Free Energy | 0.091830 | Eh |
Sum of electronic and zero-point Energies | -1550.286425 | Eh |
Sum of electronic and thermal Energies | -1550.271401 | Eh |
Sum of electronic and thermal Enthalpies | -1550.270457 | Eh |
Sum of electronic and thermal Free Energies | -1550.329181 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.6228 | 3.5063 | 3.4392 | 5.5679 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-99.6738 | -77.6489 | -92.7219 | 11.1006 | 0.4716 | 1.2527 |