GENERAL INFO

Title: /DT-BM DT-BM-RA2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C14H13ClN4O6
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= 2.453000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1672.35041598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -2.4821 -0.5157 2.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7661 -168.9539 -136.9885 48.7402 -27.2275 -7.6774

JOB |

Energies

Energy Value Units
SCF Done: -1672.35041598 Eh
Zero-point correction 0.274457 Eh
Thermal correction to Energy 0.297710 Eh
Thermal correction to Enthalpy 0.298654 Eh
Thermal correction to Gibbs Free Energy 0.215005 Eh
Sum of electronic and zero-point Energies -1672.075959 Eh
Sum of electronic and thermal Energies -1672.052706 Eh
Sum of electronic and thermal Enthalpies -1672.051762 Eh
Sum of electronic and thermal Free Energies -1672.135411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0137 -2.4821 -0.5156 2.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.7662 -168.9539 -136.9885 48.7399 -27.2273 -7.6775

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