GENERAL INFO

Title: prothiocarb_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398442
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: -898.842889598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 -1.7065 0.7159 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427

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Energies

Energy Value Units
SCF Done: -898.842889598 Eh
Zero-point correction 0.261985 Eh
Thermal correction to Energy 0.277050 Eh
Thermal correction to Enthalpy 0.277994 Eh
Thermal correction to Gibbs Free Energy 0.217747 Eh
Sum of electronic and zero-point Energies -898.580905 Eh
Sum of electronic and thermal Energies -898.565840 Eh
Sum of electronic and thermal Enthalpies -898.564895 Eh
Sum of electronic and thermal Free Energies -898.625143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 -1.7065 0.7159 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -898.842889598 Eh

Energy Value Units
HF -898.8428896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 -1.7065 0.7159 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427

JOB |

Energies

Energy Value Units
SCF Done: -898.842889598 Eh

Energy Value Units
HF -898.8428896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7522 -1.7065 0.7159 5.0998

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2133 -85.9307 -83.5565 -8.6077 1.2916 1.1427

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -898.880502083 Eh

Energy Value Units
HF -898.8805021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6544 -1.7320 0.7157 5.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1660 -85.7329 -83.3402 -8.5395 1.2606 1.1533

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