GENERAL INFO

Title: Thiometon_CONF239_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387771
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H15O2PS3
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: -1924.36983812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 -1.0481 1.3584 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6738 -90.3465 -104.8554 -1.9375 -2.2342 -5.0712

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Energies

Energy Value Units
SCF Done: -1924.36983812 Eh
Zero-point correction 0.214752 Eh
Thermal correction to Energy 0.232008 Eh
Thermal correction to Enthalpy 0.232952 Eh
Thermal correction to Gibbs Free Energy 0.167947 Eh
Sum of electronic and zero-point Energies -1924.155087 Eh
Sum of electronic and thermal Energies -1924.137830 Eh
Sum of electronic and thermal Enthalpies -1924.136886 Eh
Sum of electronic and thermal Free Energies -1924.201891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 -1.0481 1.3584 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6738 -90.3465 -104.8554 -1.9375 -2.2342 -5.0712

JOB |

Energies

Energy Value Units
SCF Done: -1924.36983812 Eh

Energy Value Units
HF -1924.3698381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 -1.0481 1.3584 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6738 -90.3465 -104.8554 -1.9375 -2.2342 -5.0712

JOB |

Energies

Energy Value Units
SCF Done: -1924.36983812 Eh

Energy Value Units
HF -1924.3698381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 -1.0481 1.3584 3.4250

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6738 -90.3465 -104.8554 -1.9375 -2.2342 -5.0712

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1924.44289734 Eh

Energy Value Units
HF -1924.4428973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0930 -1.0185 1.4673 3.5717

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9965 -90.3773 -103.7123 -1.8981 -2.3482 -4.7756

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