GENERAL INFO

Title: sulfentrazone_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286325
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

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Energies

Energy Value Units
SCF Done: -2388.53782511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 5.5274 1.0721 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1859 -170.9712 -151.8084 -15.1873 -19.6331 -5.3581

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Energies

Energy Value Units
SCF Done: -2388.53782511 Eh
Zero-point correction 0.218920 Eh
Thermal correction to Energy 0.241308 Eh
Thermal correction to Enthalpy 0.242252 Eh
Thermal correction to Gibbs Free Energy 0.163591 Eh
Sum of electronic and zero-point Energies -2388.318905 Eh
Sum of electronic and thermal Energies -2388.296517 Eh
Sum of electronic and thermal Enthalpies -2388.295573 Eh
Sum of electronic and thermal Free Energies -2388.374234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 5.5274 1.0721 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1859 -170.9712 -151.8084 -15.1873 -19.6331 -5.3581

JOB |

Energies

Energy Value Units
SCF Done: -2388.53782511 Eh

Energy Value Units
HF -2388.5378251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 5.5274 1.0721 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1859 -170.9712 -151.8084 -15.1873 -19.6331 -5.3581

JOB |

Energies

Energy Value Units
SCF Done: -2388.53782511 Eh

Energy Value Units
HF -2388.5378251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2295 5.5274 1.0721 5.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1859 -170.9712 -151.8084 -15.1873 -19.6331 -5.3581

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2388.67216782 Eh

Energy Value Units
HF -2388.6721678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3224 5.3398 0.8439 5.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5584 -169.5254 -150.8962 -14.8388 -18.9044 -4.8943

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