Title: | 000124272 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/90498 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 7 N 5 O 2 |
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: | -656.216766999 | Eh |
X | Y | Z | Total |
---|---|---|---|
2.2839 | -5.8923 | 0.4101 | 6.3327 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-54.0671 | -81.3753 | -76.5839 | -14.4803 | 1.0547 | 0.5416 |
Energy | Value | Units |
---|---|---|
SCF Done: | -656.216774572 | Eh |
Zero-point correction | 0.143035 | Eh |
Thermal correction to Energy | 0.154668 | Eh |
Thermal correction to Enthalpy | 0.155613 | Eh |
Thermal correction to Gibbs Free Energy | 0.105431 | Eh |
Sum of electronic and zero-point Energies | -656.073740 | Eh |
Sum of electronic and thermal Energies | -656.062106 | Eh |
Sum of electronic and thermal Enthalpies | -656.061162 | Eh |
Sum of electronic and thermal Free Energies | -656.111343 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.4762 | -5.8282 | -0.0191 | 6.3324 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-52.7656 | -82.7823 | -76.5335 | 13.9428 | 0.1088 | 0.0303 |