GENERAL INFO

Title: prothiocarb_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398438
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18N2OS
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: -898.842724956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 -2.3034 0.6894 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0498 -85.4332 -86.3175 9.1525 -1.7956 -1.5973

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Energies

Energy Value Units
SCF Done: -898.842724956 Eh
Zero-point correction 0.262584 Eh
Thermal correction to Energy 0.277401 Eh
Thermal correction to Enthalpy 0.278345 Eh
Thermal correction to Gibbs Free Energy 0.219292 Eh
Sum of electronic and zero-point Energies -898.580141 Eh
Sum of electronic and thermal Energies -898.565324 Eh
Sum of electronic and thermal Enthalpies -898.564380 Eh
Sum of electronic and thermal Free Energies -898.623433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 -2.3034 0.6894 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0498 -85.4332 -86.3175 9.1525 -1.7956 -1.5973

JOB |

Energies

Energy Value Units
SCF Done: -898.842724956 Eh

Energy Value Units
HF -898.842725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 -2.3034 0.6894 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0498 -85.4332 -86.3175 9.1525 -1.7956 -1.5973

JOB |

Energies

Energy Value Units
SCF Done: -898.842724956 Eh

Energy Value Units
HF -898.842725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9333 -2.3034 0.6894 4.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0498 -85.4332 -86.3175 9.1525 -1.7956 -1.5973

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -898.880338088 Eh

Energy Value Units
HF -898.8803381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8350 -2.2888 0.6360 4.5111

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0156 -85.2637 -86.0054 9.0869 -1.7871 -1.5706

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