Title: | 000058505 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/35340 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 14 H 23 N 3 O 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: | -1333.82405904 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.8880 | -0.7278 | 1.0756 | 2.2915 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-159.4621 | -135.3358 | -130.7873 | -30.3117 | 15.6973 | 2.3347 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1333.82400810 | Eh |
Zero-point correction | 0.357630 | Eh |
Thermal correction to Energy | 0.381337 | Eh |
Thermal correction to Enthalpy | 0.382281 | Eh |
Thermal correction to Gibbs Free Energy | 0.301630 | Eh |
Sum of electronic and zero-point Energies | -1333.466378 | Eh |
Sum of electronic and thermal Energies | -1333.442672 | Eh |
Sum of electronic and thermal Enthalpies | -1333.441727 | Eh |
Sum of electronic and thermal Free Energies | -1333.522378 | Eh |
X | Y | Z | Total |
---|---|---|---|
1.8426 | 0.5989 | 1.2237 | 2.2916 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-156.4761 | -135.2496 | -132.6944 | -27.7015 | -20.1278 | -3.8516 |