Title: | 000124540 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90727 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 7 N 1 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: | -1083.14708743 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4594 | -1.0261 | 0.8680 | 2.8027 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-70.8875 | -67.4519 | -65.6150 | 2.0189 | -9.1078 | 5.0422 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1083.14707981 | Eh |
Zero-point correction | 0.116202 | Eh |
Thermal correction to Energy | 0.125810 | Eh |
Thermal correction to Enthalpy | 0.126754 | Eh |
Thermal correction to Gibbs Free Energy | 0.079512 | Eh |
Sum of electronic and zero-point Energies | -1083.030878 | Eh |
Sum of electronic and thermal Energies | -1083.021270 | Eh |
Sum of electronic and thermal Enthalpies | -1083.020325 | Eh |
Sum of electronic and thermal Free Energies | -1083.067568 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2806 | -0.2443 | 1.6102 | 2.8025 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-73.6036 | -63.4298 | -69.3088 | -9.2999 | 4.0135 | 1.6829 |