Title: | 000113992 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87325 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 15 N 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: | -799.319762766 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.5508 | 2.0716 | -0.1674 | 2.1501 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.8170 | -70.2994 | -71.2200 | 2.3699 | 3.8901 | 3.1575 |
Energy | Value | Units |
---|---|---|
SCF Done: | -799.319757144 | Eh |
Zero-point correction | 0.214039 | Eh |
Thermal correction to Energy | 0.227762 | Eh |
Thermal correction to Enthalpy | 0.228706 | Eh |
Thermal correction to Gibbs Free Energy | 0.171744 | Eh |
Sum of electronic and zero-point Energies | -799.105718 | Eh |
Sum of electronic and thermal Energies | -799.091996 | Eh |
Sum of electronic and thermal Enthalpies | -799.091051 | Eh |
Sum of electronic and thermal Free Energies | -799.148013 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.4949 | -2.0414 | 0.4584 | 2.1500 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-75.3734 | -72.6293 | -69.6941 | 1.0937 | -4.6185 | -2.6045 |