Title: | 000066816 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/39097 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 6 Cl 1 N 1 O 3 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: | -1369.83603335 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.9929 | -2.3730 | 1.2959 | 6.5746 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-72.2904 | -82.6623 | -89.6668 | 8.2153 | 8.5524 | 1.0503 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1369.83603012 | Eh |
Zero-point correction | 0.115824 | Eh |
Thermal correction to Energy | 0.128367 | Eh |
Thermal correction to Enthalpy | 0.129311 | Eh |
Thermal correction to Gibbs Free Energy | 0.076393 | Eh |
Sum of electronic and zero-point Energies | -1369.720206 | Eh |
Sum of electronic and thermal Energies | -1369.707663 | Eh |
Sum of electronic and thermal Enthalpies | -1369.706719 | Eh |
Sum of electronic and thermal Free Energies | -1369.759637 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.6095 | 3.0885 | 1.4896 | 6.5746 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-74.8293 | -79.3500 | -90.1383 | 10.2662 | -8.0403 | -1.5869 |