Title: | 000109591 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85248 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 21 H 27 N 4 O 1 S 1 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RPBEPBE |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 1 1 |
Full point group | C1 | NOp | 1 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1506.94105256 | Eh |
X | Y | Z | Total |
---|---|---|---|
6.0041 | -0.2477 | -0.1653 | 6.0114 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
21.4058 | -169.0934 | -127.4435 | -1.6748 | -6.8669 | -0.7986 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1506.94103949 | Eh |
Zero-point correction | 0.444424 | Eh |
Thermal correction to Energy | 0.471998 | Eh |
Thermal correction to Enthalpy | 0.472942 | Eh |
Thermal correction to Gibbs Free Energy | 0.384776 | Eh |
Sum of electronic and zero-point Energies | -1506.496616 | Eh |
Sum of electronic and thermal Energies | -1506.469041 | Eh |
Sum of electronic and thermal Enthalpies | -1506.468097 | Eh |
Sum of electronic and thermal Free Energies | -1506.556264 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.0229 | 0.9727 | 0.1024 | 6.1017 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
21.7406 | -127.5170 | -169.1307 | -3.3217 | 0.1328 | 0.2048 |