GENERAL INFO

Title: Vamidothion_CONF225_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387726
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H18NO4PS2
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: -1809.50352465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2823 -0.5824 4.3870 11.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6850 -116.8805 -112.7453 -5.7089 -2.0961 6.4735

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Energies

Energy Value Units
SCF Done: -1809.50352465 Eh
Zero-point correction 0.272198 Eh
Thermal correction to Energy 0.293516 Eh
Thermal correction to Enthalpy 0.294460 Eh
Thermal correction to Gibbs Free Energy 0.220009 Eh
Sum of electronic and zero-point Energies -1809.231326 Eh
Sum of electronic and thermal Energies -1809.210008 Eh
Sum of electronic and thermal Enthalpies -1809.209064 Eh
Sum of electronic and thermal Free Energies -1809.283516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2823 -0.5824 4.3870 11.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6850 -116.8805 -112.7453 -5.7089 -2.0961 6.4735

JOB |

Energies

Energy Value Units
SCF Done: -1809.50352465 Eh

Energy Value Units
HF -1809.5035247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2823 -0.5824 4.3870 11.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6850 -116.8805 -112.7453 -5.7089 -2.0961 6.4735

JOB |

Energies

Energy Value Units
SCF Done: -1809.50352465 Eh

Energy Value Units
HF -1809.5035247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2823 -0.5824 4.3870 11.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6850 -116.8805 -112.7453 -5.7089 -2.0961 6.4735

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1809.59459831 Eh

Energy Value Units
HF -1809.5945983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2511 -0.6224 4.2511 11.1151

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7668 -116.2341 -112.0078 -5.7964 -1.8245 6.0249

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