Title: | 000113416 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87620 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 10 H 13 N 1 O 3 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: | -1464.41735646 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.1208 | -1.1555 | -5.8502 | 6.0677 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.2638 | -110.2443 | -104.2157 | 2.8637 | 3.9065 | 0.0409 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1464.41731295 | Eh |
Zero-point correction | 0.217308 | Eh |
Thermal correction to Energy | 0.235145 | Eh |
Thermal correction to Enthalpy | 0.236089 | Eh |
Thermal correction to Gibbs Free Energy | 0.166357 | Eh |
Sum of electronic and zero-point Energies | -1464.200005 | Eh |
Sum of electronic and thermal Energies | -1464.182168 | Eh |
Sum of electronic and thermal Enthalpies | -1464.181224 | Eh |
Sum of electronic and thermal Free Energies | -1464.250956 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.2573 | 0.2430 | 5.9310 | 6.0677 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-113.1851 | -109.8765 | -104.8373 | -2.2991 | 3.8427 | 2.9354 |