GENERAL INFO

Title: Fenthion_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388390
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: -1753.86456116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.7764 -1.1716 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673

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Energies

Energy Value Units
SCF Done: -1753.86456116 Eh
Zero-point correction 0.239011 Eh
Thermal correction to Energy 0.258250 Eh
Thermal correction to Enthalpy 0.259194 Eh
Thermal correction to Gibbs Free Energy 0.188679 Eh
Sum of electronic and zero-point Energies -1753.625550 Eh
Sum of electronic and thermal Energies -1753.606311 Eh
Sum of electronic and thermal Enthalpies -1753.605367 Eh
Sum of electronic and thermal Free Energies -1753.675882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.7764 -1.1716 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673

JOB |

Energies

Energy Value Units
SCF Done: -1753.86456116 Eh

Energy Value Units
HF -1753.8645612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.7764 -1.1716 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673

JOB |

Energies

Energy Value Units
SCF Done: -1753.86456116 Eh

Energy Value Units
HF -1753.8645612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1611 -0.7764 -1.1716 1.4147

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6528 -98.2930 -127.8157 -9.4911 5.2022 4.8673

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1753.95445950 Eh

Energy Value Units
HF -1753.9544595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2141 -0.6409 -1.4152 1.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4719 -98.3997 -126.7519 -9.6007 5.7875 4.6558

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