GENERAL INFO

Title: pyroxasulfone_CONF32_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256648
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: -1828.64089386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5794 9.5079 -4.2429 12.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7438 -160.9130 -151.8654 -3.0672 19.7835 -1.3073

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Energies

Energy Value Units
SCF Done: -1828.64089386 Eh
Zero-point correction 0.274927 Eh
Thermal correction to Energy 0.299396 Eh
Thermal correction to Enthalpy 0.300340 Eh
Thermal correction to Gibbs Free Energy 0.219152 Eh
Sum of electronic and zero-point Energies -1828.365967 Eh
Sum of electronic and thermal Energies -1828.341498 Eh
Sum of electronic and thermal Enthalpies -1828.340554 Eh
Sum of electronic and thermal Free Energies -1828.421742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5794 9.5079 -4.2429 12.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7438 -160.9130 -151.8654 -3.0672 19.7835 -1.3073

JOB |

Energies

Energy Value Units
SCF Done: -1828.64089386 Eh

Energy Value Units
HF -1828.6408939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5794 9.5079 -4.2429 12.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7438 -160.9130 -151.8654 -3.0672 19.7835 -1.3073

JOB |

Energies

Energy Value Units
SCF Done: -1828.64089386 Eh

Energy Value Units
HF -1828.6408939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5794 9.5079 -4.2429 12.3163

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7438 -160.9130 -151.8654 -3.0672 19.7835 -1.3073

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1828.78079059 Eh

Energy Value Units
HF -1828.7807906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4866 9.2094 -4.0986 11.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6299 -159.2899 -150.5968 -3.0933 19.2175 -1.1692

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