GENERAL INFO

Title: pyroxasulfone_CONF81_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369268
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1828.64538879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5803 11.4612 4.3980 15.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2854 -162.2505 -158.4982 -3.6503 -5.0333 -7.3358

JOB |

Energies

Energy Value Units
SCF Done: -1828.64538879 Eh
Zero-point correction 0.275890 Eh
Thermal correction to Energy 0.300247 Eh
Thermal correction to Enthalpy 0.301191 Eh
Thermal correction to Gibbs Free Energy 0.219996 Eh
Sum of electronic and zero-point Energies -1828.369499 Eh
Sum of electronic and thermal Energies -1828.345142 Eh
Sum of electronic and thermal Enthalpies -1828.344197 Eh
Sum of electronic and thermal Free Energies -1828.425393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5803 11.4612 4.3980 15.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2854 -162.2505 -158.4982 -3.6503 -5.0333 -7.3358

JOB |

Energies

Energy Value Units
SCF Done: -1828.64538879 Eh

Energy Value Units
HF -1828.6453888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5803 11.4612 4.3980 15.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2854 -162.2505 -158.4982 -3.6503 -5.0333 -7.3358

JOB |

Energies

Energy Value Units
SCF Done: -1828.64538879 Eh

Energy Value Units
HF -1828.6453888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5803 11.4612 4.3980 15.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2854 -162.2505 -158.4982 -3.6503 -5.0333 -7.3358

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.78437728 Eh

Energy Value Units
HF -1828.7843773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4281 11.1198 4.2629 15.1892

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6316 -160.5845 -156.9530 -3.5853 -4.7335 -7.1852

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