Title: | 000109855 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85033 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 15 H 14 F 15 N 1 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: | -2828.53690845 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3260 | 3.2757 | -0.2741 | 4.0268 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-223.7337 | -205.2794 | -218.4986 | -3.3427 | -2.1538 | -1.6512 |
Energy | Value | Units |
---|---|---|
SCF Done: | -2828.53688933 | Eh |
Zero-point correction | 0.294983 | Eh |
Thermal correction to Energy | 0.335016 | Eh |
Thermal correction to Enthalpy | 0.335960 | Eh |
Thermal correction to Gibbs Free Energy | 0.216157 | Eh |
Sum of electronic and zero-point Energies | -2828.241907 | Eh |
Sum of electronic and thermal Energies | -2828.201873 | Eh |
Sum of electronic and thermal Enthalpies | -2828.200929 | Eh |
Sum of electronic and thermal Free Energies | -2828.320733 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.3387 | -3.2493 | 0.4369 | 4.0272 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-222.4855 | -205.9249 | -218.3283 | 2.6843 | 2.0661 | -2.2648 |