GENERAL INFO

Title: primisulfuron-methyl_CONF99_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431078
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

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Energies

Energy Value Units
SCF Done: -2122.55326028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.3040 10.3207 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8467 -182.0332 -186.9147 6.7122 -26.1338 -1.6635

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Energies

Energy Value Units
SCF Done: -2122.55326028 Eh
Zero-point correction 0.287590 Eh
Thermal correction to Energy 0.315818 Eh
Thermal correction to Enthalpy 0.316763 Eh
Thermal correction to Gibbs Free Energy 0.225477 Eh
Sum of electronic and zero-point Energies -2122.265671 Eh
Sum of electronic and thermal Energies -2122.237442 Eh
Sum of electronic and thermal Enthalpies -2122.236498 Eh
Sum of electronic and thermal Free Energies -2122.327783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.3040 10.3207 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8467 -182.0332 -186.9147 6.7122 -26.1338 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -2122.55326028 Eh

Energy Value Units
HF -2122.5532603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.3040 10.3207 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8467 -182.0332 -186.9147 6.7122 -26.1338 -1.6635

JOB |

Energies

Energy Value Units
SCF Done: -2122.55326028 Eh

Energy Value Units
HF -2122.5532603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4054 0.3040 10.3207 10.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8467 -182.0332 -186.9147 6.7122 -26.1338 -1.6635

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2122.72468977 Eh

Energy Value Units
HF -2122.7246898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2687 0.4800 9.9916 10.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2902 -180.6170 -185.4398 6.3105 -25.5211 -1.5895

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