Title: | 000109624 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/85152 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 8 N 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: | -887.877849302 | Eh |
X | Y | Z | Total |
---|---|---|---|
-1.1419 | -3.2764 | 0.1230 | 3.4719 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.0419 | -64.1785 | -81.3726 | 0.4763 | 0.5431 | -0.6934 |
Energy | Value | Units |
---|---|---|
SCF Done: | -887.877830199 | Eh |
Zero-point correction | 0.149127 | Eh |
Thermal correction to Energy | 0.160472 | Eh |
Thermal correction to Enthalpy | 0.161416 | Eh |
Thermal correction to Gibbs Free Energy | 0.112440 | Eh |
Sum of electronic and zero-point Energies | -887.728703 | Eh |
Sum of electronic and thermal Energies | -887.717359 | Eh |
Sum of electronic and thermal Enthalpies | -887.716414 | Eh |
Sum of electronic and thermal Free Energies | -887.765390 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.7112 | -3.3979 | 0.0391 | 3.4718 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-55.5981 | -63.9092 | -81.4127 | 0.8774 | 0.0720 | -0.0502 |