GENERAL INFO

Title: /DT-BM DT-BM-TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93405
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: -1672.33928354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4622 2.3592 3.9186 7.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2799 -200.8629 -186.1414 -12.6895 -2.9665 -41.7590

JOB |

Energies

Energy Value Units
SCF Done: -1672.33928354 Eh
Zero-point correction 0.273109 Eh
Thermal correction to Energy 0.295382 Eh
Thermal correction to Enthalpy 0.296326 Eh
Thermal correction to Gibbs Free Energy 0.217980 Eh
Sum of electronic and zero-point Energies -1672.066174 Eh
Sum of electronic and thermal Energies -1672.043902 Eh
Sum of electronic and thermal Enthalpies -1672.042957 Eh
Sum of electronic and thermal Free Energies -1672.121304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4622 2.3592 3.9186 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2799 -200.8628 -186.1410 -12.6897 -2.9667 -41.7587

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