GENERAL INFO

Title: /NF-SOL NF-SOL-RA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93390
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: -1209.52964459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3196 3.1287 1.8588 6.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6303 -144.3121 -118.6933 24.7720 10.1951 -4.2328

JOB |

Energies

Energy Value Units
SCF Done: -1209.52964459 Eh
Zero-point correction 0.243545 Eh
Thermal correction to Energy 0.266617 Eh
Thermal correction to Enthalpy 0.267561 Eh
Thermal correction to Gibbs Free Energy 0.184590 Eh
Sum of electronic and zero-point Energies -1209.286100 Eh
Sum of electronic and thermal Energies -1209.263028 Eh
Sum of electronic and thermal Enthalpies -1209.262084 Eh
Sum of electronic and thermal Free Energies -1209.345055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3196 3.1287 1.8587 6.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6302 -144.3121 -118.6933 24.7720 10.1951 -4.2327

Report data Creative Commons License
This HTML file Creative Commons License