GENERAL INFO

Title: /NF-BM NF-BM-RA2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93418
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: -1441.16962704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7428 -2.5712 0.1149 3.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2931 -130.7786 -101.2267 32.9681 -18.8733 -5.9846

JOB |

Energies

Energy Value Units
SCF Done: -1441.16962704 Eh
Zero-point correction 0.193401 Eh
Thermal correction to Energy 0.212038 Eh
Thermal correction to Enthalpy 0.212982 Eh
Thermal correction to Gibbs Free Energy 0.140830 Eh
Sum of electronic and zero-point Energies -1440.976226 Eh
Sum of electronic and thermal Energies -1440.957589 Eh
Sum of electronic and thermal Enthalpies -1440.956645 Eh
Sum of electronic and thermal Free Energies -1441.028797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7428 -2.5712 0.1149 3.1084

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2934 -130.7786 -101.2267 32.9679 -18.8732 -5.9845

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