GENERAL INFO

Title: Thiometon_CONF364_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387769
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: -1924.36790311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2751 -1.3606 0.5155 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5364 -91.7498 -103.4461 -2.1495 3.3940 6.5843

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Energies

Energy Value Units
SCF Done: -1924.36790311 Eh
Zero-point correction 0.214500 Eh
Thermal correction to Energy 0.231941 Eh
Thermal correction to Enthalpy 0.232886 Eh
Thermal correction to Gibbs Free Energy 0.167037 Eh
Sum of electronic and zero-point Energies -1924.153404 Eh
Sum of electronic and thermal Energies -1924.135962 Eh
Sum of electronic and thermal Enthalpies -1924.135017 Eh
Sum of electronic and thermal Free Energies -1924.200866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2751 -1.3606 0.5155 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5364 -91.7497 -103.4461 -2.1495 3.3940 6.5843

JOB |

Energies

Energy Value Units
SCF Done: -1924.36790311 Eh

Energy Value Units
HF -1924.3679031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2751 -1.3606 0.5155 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5364 -91.7498 -103.4461 -2.1495 3.3940 6.5843

JOB |

Energies

Energy Value Units
SCF Done: -1924.36790311 Eh

Energy Value Units
HF -1924.3679031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2751 -1.3606 0.5155 3.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5364 -91.7498 -103.4461 -2.1495 3.3940 6.5843

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1924.44129837 Eh

Energy Value Units
HF -1924.4412984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4060 -1.4084 0.5956 3.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8895 -91.6153 -102.4849 -2.2286 3.4744 6.0543

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