Title: | 000110212 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/89080 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 12 H 13 Cl 1 N 4 O 4 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: | -1841.55710393 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0997 | -1.0270 | -1.2901 | 1.6520 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-188.7090 | -129.5644 | -146.6585 | 12.0039 | -15.2248 | 0.5622 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1841.55714774 | Eh |
Zero-point correction | 0.246063 | Eh |
Thermal correction to Energy | 0.268385 | Eh |
Thermal correction to Enthalpy | 0.269329 | Eh |
Thermal correction to Gibbs Free Energy | 0.192239 | Eh |
Sum of electronic and zero-point Energies | -1841.311084 | Eh |
Sum of electronic and thermal Energies | -1841.288763 | Eh |
Sum of electronic and thermal Enthalpies | -1841.287818 | Eh |
Sum of electronic and thermal Free Energies | -1841.364909 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0636 | 0.8480 | 1.4164 | 1.6521 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-191.1564 | -128.0965 | -145.5471 | -9.1178 | 12.6708 | 1.6379 |