GENERAL INFO

Title: /NF-BM NF-BM-TS1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/93411
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: -1441.15792398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9968 0.5690 2.3591 4.6759

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0941 -139.7997 -137.2597 -2.9929 6.7410 -25.2591

JOB |

Energies

Energy Value Units
SCF Done: -1441.15792398 Eh
Zero-point correction 0.188963 Eh
Thermal correction to Energy 0.207021 Eh
Thermal correction to Enthalpy 0.207965 Eh
Thermal correction to Gibbs Free Energy 0.140047 Eh
Sum of electronic and zero-point Energies -1440.968961 Eh
Sum of electronic and thermal Energies -1440.950903 Eh
Sum of electronic and thermal Enthalpies -1440.949959 Eh
Sum of electronic and thermal Free Energies -1441.017877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9968 0.5690 2.3591 4.6758

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0944 -139.7997 -137.2597 -2.9930 6.7411 -25.2591

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