GENERAL INFO

Title: Thiometon_CONF235_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387772
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: -1924.36985230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9241 -0.7028 1.5509 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985

JOB |

Energies

Energy Value Units
SCF Done: -1924.36985230 Eh
Zero-point correction 0.214763 Eh
Thermal correction to Energy 0.231987 Eh
Thermal correction to Enthalpy 0.232931 Eh
Thermal correction to Gibbs Free Energy 0.168151 Eh
Sum of electronic and zero-point Energies -1924.155089 Eh
Sum of electronic and thermal Energies -1924.137865 Eh
Sum of electronic and thermal Enthalpies -1924.136921 Eh
Sum of electronic and thermal Free Energies -1924.201701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9241 -0.7028 1.5509 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7304 -93.4001 -101.8327 2.9968 1.3994 -7.5985

JOB |

Energies

Energy Value Units
SCF Done: -1924.36985230 Eh

Energy Value Units
HF -1924.3698523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9241 -0.7028 1.5509 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985

JOB |

Energies

Energy Value Units
SCF Done: -1924.36985230 Eh

Energy Value Units
HF -1924.3698523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9241 -0.7028 1.5509 3.3837

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7304 -93.4001 -101.8327 2.9969 1.3994 -7.5985

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1924.44290495 Eh

Energy Value Units
HF -1924.442905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0535 -0.6517 1.6520 3.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0445 -93.2427 -100.8787 2.9699 1.5239 -7.0817

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