GENERAL INFO

Title: /NF-BM NF-BM-INT
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93417
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C8H9ClN4O6
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: -1441.17150675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7862 -6.1649 2.9292 7.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1508 -132.1660 -121.5648 -1.1451 -2.1052 16.3364

JOB |

Energies

Energy Value Units
SCF Done: -1441.17150675 Eh
Zero-point correction 0.192515 Eh
Thermal correction to Energy 0.210520 Eh
Thermal correction to Enthalpy 0.211464 Eh
Thermal correction to Gibbs Free Energy 0.141698 Eh
Sum of electronic and zero-point Energies -1440.978992 Eh
Sum of electronic and thermal Energies -1440.960987 Eh
Sum of electronic and thermal Enthalpies -1440.960043 Eh
Sum of electronic and thermal Free Energies -1441.029809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7862 -6.1649 2.9292 7.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1504 -132.1661 -121.5647 -1.1453 -2.1053 16.3364

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