GENERAL INFO

Title: diclosulam_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431455
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H10Cl2FN5O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2419.61487142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 7.8371 4.5398 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6386 -152.4418 -171.3844 5.7400 21.4079 -5.8336

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Energies

Energy Value Units
SCF Done: -2419.61487141 Eh
Zero-point correction 0.233151 Eh
Thermal correction to Energy 0.255559 Eh
Thermal correction to Enthalpy 0.256503 Eh
Thermal correction to Gibbs Free Energy 0.178822 Eh
Sum of electronic and zero-point Energies -2419.381720 Eh
Sum of electronic and thermal Energies -2419.359313 Eh
Sum of electronic and thermal Enthalpies -2419.358369 Eh
Sum of electronic and thermal Free Energies -2419.436050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 7.8371 4.5398 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6386 -152.4418 -171.3844 5.7400 21.4079 -5.8336

JOB |

Energies

Energy Value Units
SCF Done: -2419.61487141 Eh

Energy Value Units
HF -2419.6148714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 7.8371 4.5398 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6386 -152.4418 -171.3844 5.7400 21.4079 -5.8336

JOB |

Energies

Energy Value Units
SCF Done: -2419.61487141 Eh

Energy Value Units
HF -2419.6148714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1100 7.8371 4.5398 9.5761

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6386 -152.4418 -171.3844 5.7400 21.4079 -5.8336

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -2419.75508130 Eh

Energy Value Units
HF -2419.7550813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9902 7.7115 4.4092 9.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9075 -151.4026 -169.9366 5.2271 20.9595 -5.9674

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