Title: | 000112814 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/87888 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 6 H 7 N 3 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: | -546.725079240 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.1832 | 3.9435 | -0.0001 | 6.5128 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-60.9874 | -61.1424 | -69.8573 | -2.0841 | 0.0016 | -0.0095 |
Energy | Value | Units |
---|---|---|
SCF Done: | -546.725072383 | Eh |
Zero-point correction | 0.129771 | Eh |
Thermal correction to Energy | 0.138592 | Eh |
Thermal correction to Enthalpy | 0.139536 | Eh |
Thermal correction to Gibbs Free Energy | 0.095737 | Eh |
Sum of electronic and zero-point Energies | -546.595301 | Eh |
Sum of electronic and thermal Energies | -546.586481 | Eh |
Sum of electronic and thermal Enthalpies | -546.585537 | Eh |
Sum of electronic and thermal Free Energies | -546.629335 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.3741 | 3.6792 | -0.0020 | 6.5128 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-61.1208 | -61.2305 | -69.8571 | -2.2723 | 0.0019 | -0.0132 |