GENERAL INFO

Title: /DT-BM DT-BM-TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93403
Program: Gaussian 16 AM64L-G16RevA.03
Author: Tolbatov, Iogann
Formula: C14H13ClN4O6
Calculation type: Geometry optimization TS
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: -1672.32716685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4964 2.6252 1.1781 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7175 -207.2290 -158.0308 -52.3355 -15.7911 -1.4718

JOB |

Energies

Energy Value Units
SCF Done: -1672.32716685 Eh
Zero-point correction 0.272334 Eh
Thermal correction to Energy 0.294750 Eh
Thermal correction to Enthalpy 0.295694 Eh
Thermal correction to Gibbs Free Energy 0.215743 Eh
Sum of electronic and zero-point Energies -1672.054833 Eh
Sum of electronic and thermal Energies -1672.032417 Eh
Sum of electronic and thermal Enthalpies -1672.031473 Eh
Sum of electronic and thermal Free Energies -1672.111424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4965 2.6252 1.1782 7.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.7178 -207.2291 -158.0308 -52.3353 -15.7912 -1.4717

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