GENERAL INFO

Title: thiobencarb_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369244
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H16ClNOS
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: -1455.56983994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3240 0.6282 2.5836 5.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5343 -105.1186 -111.8318 12.0487 -7.3246 1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983994 Eh
Zero-point correction 0.259571 Eh
Thermal correction to Energy 0.276740 Eh
Thermal correction to Enthalpy 0.277684 Eh
Thermal correction to Gibbs Free Energy 0.211263 Eh
Sum of electronic and zero-point Energies -1455.310269 Eh
Sum of electronic and thermal Energies -1455.293100 Eh
Sum of electronic and thermal Enthalpies -1455.292156 Eh
Sum of electronic and thermal Free Energies -1455.358577 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3240 0.6282 2.5836 5.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5343 -105.1186 -111.8318 12.0487 -7.3246 1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983994 Eh

Energy Value Units
HF -1455.5698399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3240 0.6282 2.5836 5.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5343 -105.1186 -111.8318 12.0487 -7.3246 1.6466

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983994 Eh

Energy Value Units
HF -1455.5698399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3240 0.6282 2.5836 5.0761

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5343 -105.1186 -111.8318 12.0487 -7.3246 1.6466

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.62063503 Eh

Energy Value Units
HF -1455.620635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3098 0.6601 2.5718 5.0620

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5651 -104.8904 -111.5179 11.9411 -7.3882 1.5794

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