Title: | 000081448 |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/49958 |
Program: | Gaussian 09 EM64L-G09RevD.01 |
Author: | Central, ioChem-BD |
Formula: | C 5 H 6 N 4 O 3 |
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: | -638.024196890 | Eh |
X | Y | Z | Total |
---|---|---|---|
5.8596 | -6.1811 | 0.1200 | 8.5180 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-92.3577 | -57.5750 | -68.1557 | -3.5491 | 0.4611 | -0.2800 |
Energy | Value | Units |
---|---|---|
SCF Done: | -638.024208112 | Eh |
Zero-point correction | 0.125381 | Eh |
Thermal correction to Energy | 0.136198 | Eh |
Thermal correction to Enthalpy | 0.137142 | Eh |
Thermal correction to Gibbs Free Energy | 0.089075 | Eh |
Sum of electronic and zero-point Energies | -637.898827 | Eh |
Sum of electronic and thermal Energies | -637.888011 | Eh |
Sum of electronic and thermal Enthalpies | -637.887066 | Eh |
Sum of electronic and thermal Free Energies | -637.935133 | Eh |
X | Y | Z | Total |
---|---|---|---|
-6.4248 | 5.5928 | 0.0110 | 8.5180 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-91.7123 | -59.2083 | -68.1572 | -6.2902 | 0.0149 | 0.0093 |