Title: | 000124839 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90580 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 16 H 23 N 3 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: | -1485.20478782 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2600 | -2.4062 | -2.0734 | 3.8983 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-182.2964 | -138.8807 | -153.2124 | 3.7742 | -21.2048 | 9.6762 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1485.20485193 | Eh |
Zero-point correction | 0.375717 | Eh |
Thermal correction to Energy | 0.401104 | Eh |
Thermal correction to Enthalpy | 0.402048 | Eh |
Thermal correction to Gibbs Free Energy | 0.318448 | Eh |
Sum of electronic and zero-point Energies | -1484.829134 | Eh |
Sum of electronic and thermal Energies | -1484.803748 | Eh |
Sum of electronic and thermal Enthalpies | -1484.802804 | Eh |
Sum of electronic and thermal Free Energies | -1484.886404 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.4934 | -2.9146 | -0.6960 | 3.8983 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-184.5969 | -136.9660 | -153.1643 | -13.4708 | -16.2808 | -2.9176 |