GENERAL INFO

Title: /DT-BM DT-BM-RA1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93407
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= 2.453000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -893.083780922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0109 -4.2579 3.9755 7.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1779 -68.9573 -53.1902 -5.0514 7.4900 -2.9669

JOB |

Energies

Energy Value Units
SCF Done: -893.083780922 Eh
Zero-point correction 0.107464 Eh
Thermal correction to Energy 0.116364 Eh
Thermal correction to Enthalpy 0.117308 Eh
Thermal correction to Gibbs Free Energy 0.071809 Eh
Sum of electronic and zero-point Energies -892.976317 Eh
Sum of electronic and thermal Energies -892.967417 Eh
Sum of electronic and thermal Enthalpies -892.966473 Eh
Sum of electronic and thermal Free Energies -893.011972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0109 -4.2579 3.9755 7.0726

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1778 -68.9572 -53.1902 -5.0514 7.4900 -2.9669

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