GENERAL INFO

Title: thiobencarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256615
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: -1455.56983928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 0.6350 2.5808 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5272 -105.1106 -111.8420 12.0305 -7.3452 1.6342

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Energies

Energy Value Units
SCF Done: -1455.56983928 Eh
Zero-point correction 0.259563 Eh
Thermal correction to Energy 0.276737 Eh
Thermal correction to Enthalpy 0.277681 Eh
Thermal correction to Gibbs Free Energy 0.211227 Eh
Sum of electronic and zero-point Energies -1455.310277 Eh
Sum of electronic and thermal Energies -1455.293102 Eh
Sum of electronic and thermal Enthalpies -1455.292158 Eh
Sum of electronic and thermal Free Energies -1455.358612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 0.6350 2.5808 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5272 -105.1106 -111.8420 12.0305 -7.3452 1.6342

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983928 Eh

Energy Value Units
HF -1455.5698393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 0.6350 2.5808 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5272 -105.1106 -111.8420 12.0305 -7.3452 1.6343

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983928 Eh

Energy Value Units
HF -1455.5698393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3262 0.6350 2.5808 5.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5272 -105.1106 -111.8420 12.0305 -7.3452 1.6343

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.62063441 Eh

Energy Value Units
HF -1455.6206344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3120 0.6669 2.5690 5.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5582 -104.8827 -111.5277 11.9229 -7.4086 1.5671

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