GENERAL INFO

Title: Thiometon_CONF223_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387773
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: -1924.36984243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -1.0642 1.3674 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251

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Energies

Energy Value Units
SCF Done: -1924.36984243 Eh
Zero-point correction 0.214793 Eh
Thermal correction to Energy 0.232030 Eh
Thermal correction to Enthalpy 0.232974 Eh
Thermal correction to Gibbs Free Energy 0.168121 Eh
Sum of electronic and zero-point Energies -1924.155049 Eh
Sum of electronic and thermal Energies -1924.137812 Eh
Sum of electronic and thermal Enthalpies -1924.136868 Eh
Sum of electronic and thermal Free Energies -1924.201722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -1.0642 1.3674 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6360 -90.2801 -104.9638 -1.9847 -2.2075 -4.9251

JOB |

Energies

Energy Value Units
SCF Done: -1924.36984243 Eh

Energy Value Units
HF -1924.3698424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -1.0642 1.3674 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251

JOB |

Energies

Energy Value Units
SCF Done: -1924.36984243 Eh

Energy Value Units
HF -1924.3698424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9551 -1.0642 1.3674 3.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6360 -90.2801 -104.9637 -1.9847 -2.2075 -4.9251

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1924.44288545 Eh

Energy Value Units
HF -1924.4428854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0837 -1.0356 1.4767 3.5725

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9603 -90.3149 -103.8154 -1.9408 -2.3200 -4.6400

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