GENERAL INFO

Title: thiobencarb_CONF25_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369246
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: -1455.56898523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 2.3457 -1.2234 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1680 -113.9940 -107.2018 -13.1368 6.9268 5.3966

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Energies

Energy Value Units
SCF Done: -1455.56898523 Eh
Zero-point correction 0.259596 Eh
Thermal correction to Energy 0.276860 Eh
Thermal correction to Enthalpy 0.277804 Eh
Thermal correction to Gibbs Free Energy 0.211325 Eh
Sum of electronic and zero-point Energies -1455.309389 Eh
Sum of electronic and thermal Energies -1455.292125 Eh
Sum of electronic and thermal Enthalpies -1455.291181 Eh
Sum of electronic and thermal Free Energies -1455.357660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 2.3457 -1.2234 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1680 -113.9940 -107.2018 -13.1368 6.9268 5.3966

JOB |

Energies

Energy Value Units
SCF Done: -1455.56898523 Eh

Energy Value Units
HF -1455.5689852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 2.3457 -1.2234 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1680 -113.9940 -107.2018 -13.1368 6.9268 5.3966

JOB |

Energies

Energy Value Units
SCF Done: -1455.56898523 Eh

Energy Value Units
HF -1455.5689852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1440 2.3457 -1.2234 4.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1680 -113.9940 -107.2018 -13.1368 6.9268 5.3966

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.61994516 Eh

Energy Value Units
HF -1455.6199452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1160 2.3237 -1.2082 4.8786

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4039 -113.5866 -106.9897 -13.1079 6.8916 5.2511

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