GENERAL INFO

Title: prothiocarb_CONF1265_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465004
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C8H19N2OS
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: 1 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

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Energies

Energy Value Units
SCF Done: -899.305098896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5442 3.1183 -2.2630 16.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1033 -67.7775 -79.7236 -4.2653 -1.4213 3.8132

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Energies

Energy Value Units
SCF Done: -899.305098896 Eh
Zero-point correction 0.278647 Eh
Thermal correction to Energy 0.293817 Eh
Thermal correction to Enthalpy 0.294761 Eh
Thermal correction to Gibbs Free Energy 0.234936 Eh
Sum of electronic and zero-point Energies -899.026452 Eh
Sum of electronic and thermal Energies -899.011282 Eh
Sum of electronic and thermal Enthalpies -899.010338 Eh
Sum of electronic and thermal Free Energies -899.070163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5442 3.1183 -2.2630 16.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1033 -67.7775 -79.7236 -4.2653 -1.4213 3.8132

JOB |

Energies

Energy Value Units
SCF Done: -899.305098895 Eh

Energy Value Units
HF -899.3050989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5442 3.1183 -2.2630 16.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1033 -67.7775 -79.7236 -4.2653 -1.4213 3.8132

JOB |

Energies

Energy Value Units
SCF Done: -899.305098895 Eh

Energy Value Units
HF -899.3050989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.5442 3.1183 -2.2630 16.0145

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1033 -67.7775 -79.7236 -4.2653 -1.4213 3.8132

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -899.343368737 Eh

Energy Value Units
HF -899.3433687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.4754 3.1249 -2.2376 15.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.6240 -67.5540 -79.3784 -4.3224 -1.4500 3.7527

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