GENERAL INFO

Title: imazosulfuron_CONF186_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431214
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H13ClN6O5S
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: -2104.76461653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 -5.1480 0.5652 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1314 -159.8075 -182.9989 8.7762 -0.0023 0.3006

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Energies

Energy Value Units
SCF Done: -2104.76461653 Eh
Zero-point correction 0.283061 Eh
Thermal correction to Energy 0.307396 Eh
Thermal correction to Enthalpy 0.308340 Eh
Thermal correction to Gibbs Free Energy 0.226141 Eh
Sum of electronic and zero-point Energies -2104.481555 Eh
Sum of electronic and thermal Energies -2104.457221 Eh
Sum of electronic and thermal Enthalpies -2104.456277 Eh
Sum of electronic and thermal Free Energies -2104.538475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 -5.1480 0.5652 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1314 -159.8075 -182.9989 8.7762 -0.0023 0.3006

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461653 Eh

Energy Value Units
HF -2104.7646165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 -5.1480 0.5652 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1314 -159.8075 -182.9989 8.7762 -0.0023 0.3006

JOB |

Energies

Energy Value Units
SCF Done: -2104.76461653 Eh

Energy Value Units
HF -2104.7646165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6987 -5.1480 0.5652 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1314 -159.8075 -182.9989 8.7762 -0.0023 0.3006

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2104.91429034 Eh

Energy Value Units
HF -2104.9142903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8889 -4.9311 0.5413 5.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6557 -158.8752 -181.7476 8.8877 0.2448 0.2929

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