GENERAL INFO

Title: /NF-BM NF-BM-RA1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93419
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C3H6ClN3O2
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= 2.350000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -893.083212676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9746 -4.2262 3.9382 7.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0104 -68.9325 -53.2177 -5.0119 7.4280 -2.9536

JOB |

Energies

Energy Value Units
SCF Done: -893.083212676 Eh
Zero-point correction 0.107418 Eh
Thermal correction to Energy 0.116321 Eh
Thermal correction to Enthalpy 0.117265 Eh
Thermal correction to Gibbs Free Energy 0.071773 Eh
Sum of electronic and zero-point Energies -892.975795 Eh
Sum of electronic and thermal Energies -892.966892 Eh
Sum of electronic and thermal Enthalpies -892.965947 Eh
Sum of electronic and thermal Free Energies -893.011440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9746 -4.2261 3.9382 7.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0104 -68.9325 -53.2177 -5.0119 7.4280 -2.9536

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