GENERAL INFO

Title: /NF-BM NF-BM-PA
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93410
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: -1441.17255480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7093 -7.9340 -3.1033 8.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6929 -145.5100 -121.6086 29.4045 16.5893 -8.7028

JOB |

Energies

Energy Value Units
SCF Done: -1441.17255480 Eh
Zero-point correction 0.187738 Eh
Thermal correction to Energy 0.207993 Eh
Thermal correction to Enthalpy 0.208938 Eh
Thermal correction to Gibbs Free Energy 0.134390 Eh
Sum of electronic and zero-point Energies -1440.984817 Eh
Sum of electronic and thermal Energies -1440.964561 Eh
Sum of electronic and thermal Enthalpies -1440.963617 Eh
Sum of electronic and thermal Free Energies -1441.038165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7093 -7.9340 -3.1033 8.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6930 -145.5100 -121.6086 29.4046 16.5893 -8.7028

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