GENERAL INFO

Title: /NF-BM NF-BM-TS2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93409
Program: Gaussian 16 ES64L-G16RevB.01
Author: Tolbatov, Iogann
Formula: C8H9ClN4O6
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= 2.350000
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1441.14862226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6617 3.0263 0.7072 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0984 -140.9404 -119.1246 -41.8626 -14.5642 -5.2043

JOB |

Energies

Energy Value Units
SCF Done: -1441.14862226 Eh
Zero-point correction 0.191835 Eh
Thermal correction to Energy 0.209463 Eh
Thermal correction to Enthalpy 0.210407 Eh
Thermal correction to Gibbs Free Energy 0.142674 Eh
Sum of electronic and zero-point Energies -1440.956788 Eh
Sum of electronic and thermal Energies -1440.939159 Eh
Sum of electronic and thermal Enthalpies -1440.938215 Eh
Sum of electronic and thermal Free Energies -1441.005948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6617 3.0263 0.7072 6.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0985 -140.9404 -119.1247 -41.8625 -14.5642 -5.2043

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