Title: | /NF-BM NF-BM-R2 |
Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/93414 |
Program: | Gaussian 16 AM64L-G16RevA.03 |
Author: | Tolbatov, Iogann |
Formula: | C5H3NO4 |
Calculation type: | Geometry optimization Minimum |
Method(s): | RB3LYP - Grimme-D3(BJ) |
Temperature | 298.150 K |
Pressure | 1.00000 atm |
Charge / Multiplicity: | 0 1 |
Model: | PCM |
Atomic radii | UFF |
Solvent | Water |
Eps= 2.350000 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -548.068467486 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3011 | 5.9974 | -0.0000 | 6.4237 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.2050 | -55.5184 | -54.0638 | -6.4603 | -0.0000 | -0.0000 |
Energy | Value | Units |
---|---|---|
SCF Done: | -548.068467486 | Eh |
Zero-point correction | 0.081727 | Eh |
Thermal correction to Energy | 0.089772 | Eh |
Thermal correction to Enthalpy | 0.090716 | Eh |
Thermal correction to Gibbs Free Energy | 0.047850 | Eh |
Sum of electronic and zero-point Energies | -547.986740 | Eh |
Sum of electronic and thermal Energies | -547.978696 | Eh |
Sum of electronic and thermal Enthalpies | -547.977752 | Eh |
Sum of electronic and thermal Free Energies | -548.020618 | Eh |
X | Y | Z | Total |
---|---|---|---|
-2.3011 | 5.9974 | -0.0000 | 6.4237 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-66.2050 | -55.5184 | -54.0638 | -6.4603 | -0.0000 | -0.0000 |