Title: | 000113410 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87625 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 3 H 6 N 2 O 1 S 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: | -700.252550342 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.5251 | -0.2513 | 0.0026 | 2.5376 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-46.7454 | -48.8634 | -49.5804 | -3.8629 | -2.9179 | 1.5664 |
Energy | Value | Units |
---|---|---|
SCF Done: | -700.252545055 | Eh |
Zero-point correction | 0.094124 | Eh |
Thermal correction to Energy | 0.101864 | Eh |
Thermal correction to Enthalpy | 0.102808 | Eh |
Thermal correction to Gibbs Free Energy | 0.061505 | Eh |
Sum of electronic and zero-point Energies | -700.158421 | Eh |
Sum of electronic and thermal Energies | -700.150681 | Eh |
Sum of electronic and thermal Enthalpies | -700.149737 | Eh |
Sum of electronic and thermal Free Energies | -700.191040 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4752 | -0.5605 | 0.0119 | 2.5379 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-48.3454 | -46.3230 | -50.8616 | -4.3973 | 0.0362 | 0.0079 |