GENERAL INFO

Title: primisulfuron_methyl_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227325
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H12F4N4O7S
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

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 -0.0091 7.4339 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8976 -182.1743 -189.7147 5.9858 -40.0476 5.4961

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Energies

Energy Value Units
SCF Done: -2122.55340641 Eh
Zero-point correction 0.287791 Eh
Thermal correction to Energy 0.315940 Eh
Thermal correction to Enthalpy 0.316884 Eh
Thermal correction to Gibbs Free Energy 0.226227 Eh
Sum of electronic and zero-point Energies -2122.265616 Eh
Sum of electronic and thermal Energies -2122.237467 Eh
Sum of electronic and thermal Enthalpies -2122.236523 Eh
Sum of electronic and thermal Free Energies -2122.327180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 -0.0091 7.4339 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8976 -182.1743 -189.7147 5.9858 -40.0476 5.4961

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340641 Eh

Energy Value Units
HF -2122.5534064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 -0.0091 7.4339 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8976 -182.1743 -189.7147 5.9858 -40.0476 5.4961

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340641 Eh

Energy Value Units
HF -2122.5534064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 -0.0091 7.4339 7.4508

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8976 -182.1743 -189.7147 5.9858 -40.0476 5.4961

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2122.72483247 Eh

Energy Value Units
HF -2122.7248325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4022 0.1772 7.2395 7.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6609 -180.7507 -188.1481 5.6458 -38.8875 5.2263

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