GENERAL INFO

Title: Disulfoton_CONF1027_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388514
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H19O2PS3
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: -2003.04015587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6042 4.4450 1.2695 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3346 -111.7090 -110.5438 3.5694 3.2034 -5.2655

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Energies

Energy Value Units
SCF Done: -2003.04015587 Eh
Zero-point correction 0.271523 Eh
Thermal correction to Energy 0.291114 Eh
Thermal correction to Enthalpy 0.292058 Eh
Thermal correction to Gibbs Free Energy 0.221543 Eh
Sum of electronic and zero-point Energies -2002.768633 Eh
Sum of electronic and thermal Energies -2002.749042 Eh
Sum of electronic and thermal Enthalpies -2002.748098 Eh
Sum of electronic and thermal Free Energies -2002.818613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6042 4.4450 1.2695 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3346 -111.7090 -110.5438 3.5694 3.2034 -5.2655

JOB |

Energies

Energy Value Units
SCF Done: -2003.04015587 Eh

Energy Value Units
HF -2003.0401559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6042 4.4450 1.2695 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3346 -111.7090 -110.5438 3.5694 3.2034 -5.2655

JOB |

Energies

Energy Value Units
SCF Done: -2003.04015587 Eh

Energy Value Units
HF -2003.0401559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6042 4.4450 1.2695 5.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3346 -111.7090 -110.5438 3.5694 3.2034 -5.2655

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2003.11622070 Eh

Energy Value Units
HF -2003.1162207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6861 4.3963 1.1337 5.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6597 -111.1764 -109.9613 3.5112 2.9802 -5.0958

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