GENERAL INFO

Title: /NF-SOL NF-SOL-INT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93388
Program: Gaussian 16 ES64L-G16RevB.01
Author: Tolbatov, Iogann
Formula: C10H12N4O8
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1209.53951883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8080 0.0398 1.1286 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1884 -151.1350 -122.8269 30.4736 3.2404 -0.5898

JOB |

Energies

Energy Value Units
SCF Done: -1209.53951883 Eh
Zero-point correction 0.246693 Eh
Thermal correction to Energy 0.267980 Eh
Thermal correction to Enthalpy 0.268925 Eh
Thermal correction to Gibbs Free Energy 0.191259 Eh
Sum of electronic and zero-point Energies -1209.292826 Eh
Sum of electronic and thermal Energies -1209.271538 Eh
Sum of electronic and thermal Enthalpies -1209.270594 Eh
Sum of electronic and thermal Free Energies -1209.348260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8080 0.0397 1.1285 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1883 -151.1353 -122.8270 30.4736 3.2406 -0.5900

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