Title: | 000060055 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/37385 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 8 H 6 N 2 O 6 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: | -1266.09055578 | Eh |
X | Y | Z | Total |
---|---|---|---|
4.8258 | 5.5815 | 0.8258 | 7.4245 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.2687 | -117.7301 | -101.7163 | 18.5088 | 1.6462 | -0.9125 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1266.09048772 | Eh |
Zero-point correction | 0.142863 | Eh |
Thermal correction to Energy | 0.158639 | Eh |
Thermal correction to Enthalpy | 0.159583 | Eh |
Thermal correction to Gibbs Free Energy | 0.096159 | Eh |
Sum of electronic and zero-point Energies | -1265.947625 | Eh |
Sum of electronic and thermal Energies | -1265.931849 | Eh |
Sum of electronic and thermal Enthalpies | -1265.930905 | Eh |
Sum of electronic and thermal Free Energies | -1265.994329 | Eh |
X | Y | Z | Total |
---|---|---|---|
-5.0784 | -5.4163 | 0.0115 | 7.4247 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-118.2586 | -118.3313 | -101.7054 | 18.1699 | 0.0346 | 0.0035 |