Title: | 000068263 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/40545 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 7 H 6 N 4 O 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: | -563.825713077 | Eh |
X | Y | Z | Total |
---|---|---|---|
-0.0126 | -2.6298 | -0.1900 | 2.6367 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.7441 | -65.3748 | -68.8151 | -0.0029 | 3.2000 | 0.2021 |
Energy | Value | Units |
---|---|---|
SCF Done: | -563.825697537 | Eh |
Zero-point correction | 0.128200 | Eh |
Thermal correction to Energy | 0.137444 | Eh |
Thermal correction to Enthalpy | 0.138389 | Eh |
Thermal correction to Gibbs Free Energy | 0.092676 | Eh |
Sum of electronic and zero-point Energies | -563.697498 | Eh |
Sum of electronic and thermal Energies | -563.688253 | Eh |
Sum of electronic and thermal Enthalpies | -563.687309 | Eh |
Sum of electronic and thermal Free Energies | -563.733022 | Eh |
X | Y | Z | Total |
---|---|---|---|
0.0108 | -2.6367 | 0.0075 | 2.6367 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-90.8305 | -65.3453 | -68.7426 | -0.0002 | 2.8911 | -0.0021 |