GENERAL INFO

Title: thiobencarb_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369242
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: -1455.56983979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3250 0.6300 2.5828 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5336 -105.1184 -111.8304 -12.0431 7.3293 1.6433

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Energies

Energy Value Units
SCF Done: -1455.56983979 Eh
Zero-point correction 0.259567 Eh
Thermal correction to Energy 0.276739 Eh
Thermal correction to Enthalpy 0.277683 Eh
Thermal correction to Gibbs Free Energy 0.211237 Eh
Sum of electronic and zero-point Energies -1455.310272 Eh
Sum of electronic and thermal Energies -1455.293101 Eh
Sum of electronic and thermal Enthalpies -1455.292157 Eh
Sum of electronic and thermal Free Energies -1455.358603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3250 0.6300 2.5828 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5336 -105.1184 -111.8304 -12.0431 7.3293 1.6433

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983979 Eh

Energy Value Units
HF -1455.5698398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3250 0.6300 2.5828 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5336 -105.1184 -111.8304 -12.0431 7.3293 1.6433

JOB |

Energies

Energy Value Units
SCF Done: -1455.56983979 Eh

Energy Value Units
HF -1455.5698398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3250 0.6300 2.5828 5.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5336 -105.1184 -111.8304 -12.0431 7.3293 1.6433

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.62063483 Eh

Energy Value Units
HF -1455.6206348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3108 0.6619 2.5709 5.0627

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5643 -104.8902 -111.5166 -11.9355 7.3927 1.5760

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