GENERAL INFO

Title: primisulfuron_methyl_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/227323
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: -2122.55340656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -0.0099 7.4356 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8754 -182.1810 -189.7208 5.9908 -40.0522 5.4992

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Energies

Energy Value Units
SCF Done: -2122.55340656 Eh
Zero-point correction 0.287793 Eh
Thermal correction to Energy 0.315943 Eh
Thermal correction to Enthalpy 0.316887 Eh
Thermal correction to Gibbs Free Energy 0.226219 Eh
Sum of electronic and zero-point Energies -2122.265613 Eh
Sum of electronic and thermal Energies -2122.237464 Eh
Sum of electronic and thermal Enthalpies -2122.236519 Eh
Sum of electronic and thermal Free Energies -2122.327187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -0.0099 7.4356 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8754 -182.1810 -189.7208 5.9908 -40.0522 5.4992

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340656 Eh

Energy Value Units
HF -2122.5534066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -0.0099 7.4356 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8754 -182.1810 -189.7208 5.9908 -40.0522 5.4992

JOB |

Energies

Energy Value Units
SCF Done: -2122.55340656 Eh

Energy Value Units
HF -2122.5534066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5038 -0.0099 7.4356 7.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8754 -182.1810 -189.7208 5.9908 -40.0522 5.4992

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2122.72483532 Eh

Energy Value Units
HF -2122.7248353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4046 0.1763 7.2411 7.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6389 -180.7572 -188.1540 5.6509 -38.8920 5.2293

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