GENERAL INFO

Title: Fenthion_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388391
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H15O3PS2
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: -1753.86507507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 1.5771 -5.0919 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0752 -98.2996 -127.8046 -10.8014 -16.0812 0.1235

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Energies

Energy Value Units
SCF Done: -1753.86507507 Eh
Zero-point correction 0.239258 Eh
Thermal correction to Energy 0.258344 Eh
Thermal correction to Enthalpy 0.259289 Eh
Thermal correction to Gibbs Free Energy 0.189908 Eh
Sum of electronic and zero-point Energies -1753.625817 Eh
Sum of electronic and thermal Energies -1753.606731 Eh
Sum of electronic and thermal Enthalpies -1753.605786 Eh
Sum of electronic and thermal Free Energies -1753.675167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 1.5771 -5.0919 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0752 -98.2996 -127.8046 -10.8014 -16.0812 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1753.86507507 Eh

Energy Value Units
HF -1753.8650751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 1.5771 -5.0919 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0752 -98.2996 -127.8046 -10.8014 -16.0812 0.1235

JOB |

Energies

Energy Value Units
SCF Done: -1753.86507507 Eh

Energy Value Units
HF -1753.8650751 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8141 1.5771 -5.0919 5.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0752 -98.2996 -127.8046 -10.8014 -16.0812 0.1235

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1753.95514852 Eh

Energy Value Units
HF -1753.9551485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6577 1.6567 -5.0702 5.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2614 -98.2392 -126.8997 -10.1167 -15.9381 0.3244

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