GENERAL INFO

Title: /NF-SOL NF-SOL-Comp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93391
Program: Gaussian 16 ES64L-G16RevB.01
Author: Tolbatov, Iogann
Formula: C5H9N3O4
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: -661.449801069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1344 3.3137 1.2236 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5383 -76.9245 -73.4093 15.8053 10.1674 -14.7002

JOB |

Energies

Energy Value Units
SCF Done: -661.449801069 Eh
Zero-point correction 0.159985 Eh
Thermal correction to Energy 0.173145 Eh
Thermal correction to Enthalpy 0.174089 Eh
Thermal correction to Gibbs Free Energy 0.117845 Eh
Sum of electronic and zero-point Energies -661.289816 Eh
Sum of electronic and thermal Energies -661.276656 Eh
Sum of electronic and thermal Enthalpies -661.275712 Eh
Sum of electronic and thermal Free Energies -661.331956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1343 3.3137 1.2236 4.1272

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5384 -76.9245 -73.4093 15.8053 10.1674 -14.7002

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