Title: | 000109111 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85555 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 7 N 1 O 4 S 3 |
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: | -1743.52524153 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4970 | -0.8160 | -1.8578 | 4.0430 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.4879 | -114.5507 | -99.7240 | -12.3468 | 7.5922 | 1.3662 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1743.52521793 | Eh |
Zero-point correction | 0.126439 | Eh |
Thermal correction to Energy | 0.141245 | Eh |
Thermal correction to Enthalpy | 0.142189 | Eh |
Thermal correction to Gibbs Free Energy | 0.081192 | Eh |
Sum of electronic and zero-point Energies | -1743.398779 | Eh |
Sum of electronic and thermal Energies | -1743.383973 | Eh |
Sum of electronic and thermal Enthalpies | -1743.383029 | Eh |
Sum of electronic and thermal Free Energies | -1743.444026 | Eh |
X | Y | Z | Total |
---|---|---|---|
3.4695 | 0.7241 | 1.9453 | 4.0430 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-93.2430 | -112.9909 | -99.8620 | 15.1059 | -6.1967 | -0.4988 |