GENERAL INFO

Title: /NF-SOL NF-SOL-PA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93387
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: -1209.54287775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3983 -1.9956 -0.6670 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8286 -149.9683 -131.3866 0.5620 -2.9420 -6.4733

JOB |

Energies

Energy Value Units
SCF Done: -1209.54287775 Eh
Zero-point correction 0.241816 Eh
Thermal correction to Energy 0.265076 Eh
Thermal correction to Enthalpy 0.266020 Eh
Thermal correction to Gibbs Free Energy 0.185003 Eh
Sum of electronic and zero-point Energies -1209.301062 Eh
Sum of electronic and thermal Energies -1209.277802 Eh
Sum of electronic and thermal Enthalpies -1209.276857 Eh
Sum of electronic and thermal Free Energies -1209.357874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3982 -1.9957 -0.6671 3.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8287 -149.9684 -131.3867 0.5620 -2.9420 -6.4734

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