Title: | 000107518 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/84973 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 8 O 5 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: | -930.489458731 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.5112 | 7.6497 | 0.0199 | 8.4170 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-64.2480 | -65.6286 | -73.7593 | 8.1827 | -7.4977 | -1.2291 |
Energy | Value | Units |
---|---|---|
SCF Done: | -930.489437182 | Eh |
Zero-point correction | 0.126279 | Eh |
Thermal correction to Energy | 0.138078 | Eh |
Thermal correction to Enthalpy | 0.139023 | Eh |
Thermal correction to Gibbs Free Energy | 0.088911 | Eh |
Sum of electronic and zero-point Energies | -930.363158 | Eh |
Sum of electronic and thermal Energies | -930.351359 | Eh |
Sum of electronic and thermal Enthalpies | -930.350415 | Eh |
Sum of electronic and thermal Free Energies | -930.400526 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.9957 | 7.4076 | -0.1129 | 8.4173 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-63.6014 | -64.2205 | -73.8220 | 8.0924 | -7.5133 | -0.5952 |