Title: | 000112769 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87909 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 21 H 15 Br 1 N 2 O 5 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: | -1704.47963857 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0792 | -3.6580 | 2.3011 | 4.3223 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-172.2656 | -186.0595 | -186.9639 | -20.2028 | 13.9196 | 0.6232 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1704.47966523 | Eh |
Zero-point correction | 0.315429 | Eh |
Thermal correction to Energy | 0.342462 | Eh |
Thermal correction to Enthalpy | 0.343407 | Eh |
Thermal correction to Gibbs Free Energy | 0.256779 | Eh |
Sum of electronic and zero-point Energies | -1704.164236 | Eh |
Sum of electronic and thermal Energies | -1704.137203 | Eh |
Sum of electronic and thermal Enthalpies | -1704.136259 | Eh |
Sum of electronic and thermal Free Energies | -1704.222886 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.1573 | 3.4814 | 2.5559 | 4.3217 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-174.8456 | -186.6342 | -186.3406 | -19.2341 | -14.7128 | -0.2428 |