GENERAL INFO

Title: trifloxysulfuron_Na_CONF367_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227077
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H14F3N5O6S
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

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Energies

Energy Value Units
SCF Done: -1965.27129705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 8.3126 -3.5684 9.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7962 -195.9220 -173.2225 32.5199 -4.8426 -2.3847

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Energies

Energy Value Units
SCF Done: -1965.27129705 Eh
Zero-point correction 0.300033 Eh
Thermal correction to Energy 0.327378 Eh
Thermal correction to Enthalpy 0.328322 Eh
Thermal correction to Gibbs Free Energy 0.239097 Eh
Sum of electronic and zero-point Energies -1964.971264 Eh
Sum of electronic and thermal Energies -1964.943919 Eh
Sum of electronic and thermal Enthalpies -1964.942975 Eh
Sum of electronic and thermal Free Energies -1965.032200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 8.3126 -3.5684 9.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7962 -195.9220 -173.2225 32.5199 -4.8426 -2.3847

JOB |

Energies

Energy Value Units
SCF Done: -1965.27129705 Eh

Energy Value Units
HF -1965.2712971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 8.3126 -3.5684 9.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7962 -195.9220 -173.2225 32.5199 -4.8426 -2.3847

JOB |

Energies

Energy Value Units
SCF Done: -1965.27129705 Eh

Energy Value Units
HF -1965.2712971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3628 8.3126 -3.5684 9.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7962 -195.9220 -173.2225 32.5199 -4.8426 -2.3847

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.41308655 Eh

Energy Value Units
HF -1965.4130865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0314 8.4131 -3.1721 8.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2563 -195.1251 -171.8519 31.5524 -4.4280 -2.7270

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