Title: | 000107231 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85332 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 10 O 2 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: | -744.518260837 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.3990 | 0.9015 | -1.9799 | 2.5864 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.1958 | -61.5546 | -55.7332 | 8.2435 | 3.6933 | 2.2338 |
Energy | Value | Units |
---|---|---|
SCF Done: | -744.518248493 | Eh |
Zero-point correction | 0.142292 | Eh |
Thermal correction to Energy | 0.152657 | Eh |
Thermal correction to Enthalpy | 0.153601 | Eh |
Thermal correction to Gibbs Free Energy | 0.105736 | Eh |
Sum of electronic and zero-point Energies | -744.375956 | Eh |
Sum of electronic and thermal Energies | -744.365591 | Eh |
Sum of electronic and thermal Enthalpies | -744.364647 | Eh |
Sum of electronic and thermal Free Energies | -744.412513 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.2947 | -0.7761 | 2.1003 | 2.5865 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.5347 | -56.9213 | -56.5675 | -9.6254 | -0.8809 | 3.9442 |