GENERAL INFO

Title: sulfentrazone_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286316
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2388.53680733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 5.4397 4.5955 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3794 -172.4456 -153.5447 -22.9784 -3.1345 -3.8826

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Energies

Energy Value Units
SCF Done: -2388.53680733 Eh
Zero-point correction 0.219185 Eh
Thermal correction to Energy 0.241396 Eh
Thermal correction to Enthalpy 0.242340 Eh
Thermal correction to Gibbs Free Energy 0.164093 Eh
Sum of electronic and zero-point Energies -2388.317623 Eh
Sum of electronic and thermal Energies -2388.295411 Eh
Sum of electronic and thermal Enthalpies -2388.294467 Eh
Sum of electronic and thermal Free Energies -2388.372714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 5.4397 4.5955 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3794 -172.4456 -153.5447 -22.9784 -3.1345 -3.8826

JOB |

Energies

Energy Value Units
SCF Done: -2388.53680733 Eh

Energy Value Units
HF -2388.5368073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 5.4397 4.5955 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3794 -172.4456 -153.5447 -22.9784 -3.1345 -3.8826

JOB |

Energies

Energy Value Units
SCF Done: -2388.53680733 Eh

Energy Value Units
HF -2388.5368073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7701 5.4397 4.5955 7.1626

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3794 -172.4456 -153.5447 -22.9784 -3.1345 -3.8826

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2388.67027383 Eh

Energy Value Units
HF -2388.6702738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6696 5.1671 4.5034 6.8868

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9852 -170.7526 -152.8066 -22.4210 -2.3045 -3.7332

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