GENERAL INFO

Title: pyroxasulfone_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369276
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14F5N3O4S
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: -1828.64089378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5770 9.5068 -4.2428 12.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7599 -160.9235 -151.8663 -3.0748 19.7854 -1.3016

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Energies

Energy Value Units
SCF Done: -1828.64089378 Eh
Zero-point correction 0.274938 Eh
Thermal correction to Energy 0.299401 Eh
Thermal correction to Enthalpy 0.300345 Eh
Thermal correction to Gibbs Free Energy 0.219195 Eh
Sum of electronic and zero-point Energies -1828.365955 Eh
Sum of electronic and thermal Energies -1828.341493 Eh
Sum of electronic and thermal Enthalpies -1828.340549 Eh
Sum of electronic and thermal Free Energies -1828.421699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5769 9.5068 -4.2428 12.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7599 -160.9235 -151.8663 -3.0748 19.7854 -1.3016

JOB |

Energies

Energy Value Units
SCF Done: -1828.64089378 Eh

Energy Value Units
HF -1828.6408938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5769 9.5068 -4.2428 12.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7599 -160.9235 -151.8663 -3.0748 19.7854 -1.3016

JOB |

Energies

Energy Value Units
SCF Done: -1828.64089378 Eh

Energy Value Units
HF -1828.6408938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5769 9.5068 -4.2428 12.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7599 -160.9235 -151.8663 -3.0748 19.7854 -1.3016

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1828.78079220 Eh

Energy Value Units
HF -1828.7807922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4842 9.2083 -4.0986 11.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6452 -159.3000 -150.5975 -3.1004 19.2193 -1.1640

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