Title: | 000140796 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87271 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 11 N 1 O 2 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: | -1273.88636497 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.5207 | 3.7891 | -1.7696 | 4.4499 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.0580 | -81.6203 | -90.0574 | 8.4164 | -11.7302 | 0.1434 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1273.88635446 | Eh |
Zero-point correction | 0.172624 | Eh |
Thermal correction to Energy | 0.186456 | Eh |
Thermal correction to Enthalpy | 0.187401 | Eh |
Thermal correction to Gibbs Free Energy | 0.128782 | Eh |
Sum of electronic and zero-point Energies | -1273.713730 | Eh |
Sum of electronic and thermal Energies | -1273.699898 | Eh |
Sum of electronic and thermal Enthalpies | -1273.698954 | Eh |
Sum of electronic and thermal Free Energies | -1273.757573 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4796 | 3.6395 | -0.6408 | 4.4503 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-96.3673 | -75.8400 | -87.2192 | 7.8992 | -9.0692 | -1.7328 |