Title: | 000119015 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89317 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 4 H 7 Cl 2 O 3 P 1 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: | -2040.87778636 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8776 | -0.3827 | -0.5529 | 2.9551 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.1720 | -79.4564 | -101.7163 | -0.1879 | -1.7813 | 3.1285 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2040.87777584 | Eh |
Zero-point correction | 0.112381 | Eh |
Thermal correction to Energy | 0.127646 | Eh |
Thermal correction to Enthalpy | 0.128590 | Eh |
Thermal correction to Gibbs Free Energy | 0.065325 | Eh |
Sum of electronic and zero-point Energies | -2040.765394 | Eh |
Sum of electronic and thermal Energies | -2040.750130 | Eh |
Sum of electronic and thermal Enthalpies | -2040.749185 | Eh |
Sum of electronic and thermal Free Energies | -2040.812451 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.8892 | -0.4395 | -0.4369 | 2.9549 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-89.4799 | -79.1637 | -101.9276 | -0.4414 | -2.0098 | 2.0974 |