GENERAL INFO

Title: sulfentrazone_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/365232
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: -2388.53780850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 4.8702 4.5065 6.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3746 -170.9399 -153.0872 -20.4785 -3.6323 -4.5587

JOB |

Energies

Energy Value Units
SCF Done: -2388.53780850 Eh
Zero-point correction 0.219138 Eh
Thermal correction to Energy 0.241437 Eh
Thermal correction to Enthalpy 0.242381 Eh
Thermal correction to Gibbs Free Energy 0.164069 Eh
Sum of electronic and zero-point Energies -2388.318671 Eh
Sum of electronic and thermal Energies -2388.296371 Eh
Sum of electronic and thermal Enthalpies -2388.295427 Eh
Sum of electronic and thermal Free Energies -2388.373740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 4.8702 4.5065 6.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3746 -170.9399 -153.0872 -20.4785 -3.6323 -4.5587

JOB |

Energies

Energy Value Units
SCF Done: -2388.53780850 Eh

Energy Value Units
HF -2388.5378085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 4.8702 4.5065 6.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3746 -170.9399 -153.0872 -20.4785 -3.6323 -4.5587

JOB |

Energies

Energy Value Units
SCF Done: -2388.53780850 Eh

Energy Value Units
HF -2388.5378085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7500 4.8702 4.5065 6.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3746 -170.9399 -153.0872 -20.4785 -3.6323 -4.5587

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.67218196 Eh

Energy Value Units
HF -2388.672182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 4.6264 4.4065 6.4219

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9709 -169.2952 -152.3462 -19.9908 -2.8123 -4.4032

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