GENERAL INFO

Title: pyroxasulfone_CONF25_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/256644
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: -1828.64415259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6080 10.4982 -4.5198 13.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1828.64415259 Eh
Zero-point correction 0.275340 Eh
Thermal correction to Energy 0.299863 Eh
Thermal correction to Enthalpy 0.300808 Eh
Thermal correction to Gibbs Free Energy 0.219310 Eh
Sum of electronic and zero-point Energies -1828.368813 Eh
Sum of electronic and thermal Energies -1828.344289 Eh
Sum of electronic and thermal Enthalpies -1828.343345 Eh
Sum of electronic and thermal Free Energies -1828.424842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6080 10.4982 -4.5198 13.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1828.64415259 Eh

Energy Value Units
HF -1828.6441526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6080 10.4982 -4.5198 13.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874

JOB |

Energies

Energy Value Units
SCF Done: -1828.64415259 Eh

Energy Value Units
HF -1828.6441526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6080 10.4982 -4.5198 13.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6716 -162.2887 -152.0620 4.3888 -21.6915 -0.8874

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1828.78285743 Eh

Energy Value Units
HF -1828.7828574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5299 10.1804 -4.3798 12.8632

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5072 -160.6086 -150.8044 4.4087 -21.1142 -0.7821

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