Title: | 000104717 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87044 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 17 H 13 Br 2 N 1 O 2 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: | -1284.26185163 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.1329 | 4.0608 | 2.3911 | 4.7143 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-110.1981 | -154.6751 | -171.5658 | -9.0368 | -8.6355 | -8.3146 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1284.26187434 | Eh |
Zero-point correction | 0.252948 | Eh |
Thermal correction to Energy | 0.275485 | Eh |
Thermal correction to Enthalpy | 0.276429 | Eh |
Thermal correction to Gibbs Free Energy | 0.195360 | Eh |
Sum of electronic and zero-point Energies | -1284.008926 | Eh |
Sum of electronic and thermal Energies | -1283.986389 | Eh |
Sum of electronic and thermal Enthalpies | -1283.985445 | Eh |
Sum of electronic and thermal Free Energies | -1284.066514 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7850 | -4.1073 | -2.1752 | 4.7136 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-108.3690 | -154.1382 | -171.1140 | 2.6603 | 7.7988 | -10.2470 |