GENERAL INFO

Title: sulfentrazone_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365234
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H10Cl2F2N4O3S
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: -2388.53780750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 4.8655 4.5092 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3804 -170.9310 -153.0931 20.4741 3.6345 -4.5640

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Energies

Energy Value Units
SCF Done: -2388.53780750 Eh
Zero-point correction 0.219134 Eh
Thermal correction to Energy 0.241437 Eh
Thermal correction to Enthalpy 0.242381 Eh
Thermal correction to Gibbs Free Energy 0.163992 Eh
Sum of electronic and zero-point Energies -2388.318674 Eh
Sum of electronic and thermal Energies -2388.296370 Eh
Sum of electronic and thermal Enthalpies -2388.295426 Eh
Sum of electronic and thermal Free Energies -2388.373816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 4.8655 4.5092 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3804 -170.9310 -153.0931 20.4741 3.6345 -4.5640

JOB |

Energies

Energy Value Units
SCF Done: -2388.53780750 Eh

Energy Value Units
HF -2388.5378075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 4.8655 4.5092 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3804 -170.9310 -153.0931 20.4741 3.6345 -4.5640

JOB |

Energies

Energy Value Units
SCF Done: -2388.53780750 Eh

Energy Value Units
HF -2388.5378075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7566 4.8655 4.5092 6.6767

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3804 -170.9310 -153.0931 20.4741 3.6345 -4.5640

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2388.67218535 Eh

Energy Value Units
HF -2388.6721853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6546 4.6218 4.4092 6.4210

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9773 -169.2863 -152.3522 19.9876 2.8135 -4.4069

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