GENERAL INFO

Title: fenoxasulfone_CONF46_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369501
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2NO4S
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: -2218.23802618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4677 0.0084 4.2302 11.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7144 -153.4612 -147.2349 -9.7645 -9.1025 -17.0114

JOB |

Energies

Energy Value Units
SCF Done: -2218.23802618 Eh
Zero-point correction 0.296508 Eh
Thermal correction to Energy 0.319126 Eh
Thermal correction to Enthalpy 0.320070 Eh
Thermal correction to Gibbs Free Energy 0.243418 Eh
Sum of electronic and zero-point Energies -2217.941518 Eh
Sum of electronic and thermal Energies -2217.918900 Eh
Sum of electronic and thermal Enthalpies -2217.917956 Eh
Sum of electronic and thermal Free Energies -2217.994608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4677 0.0084 4.2302 11.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7144 -153.4612 -147.2349 -9.7645 -9.1025 -17.0114

JOB |

Energies

Energy Value Units
SCF Done: -2218.23802618 Eh

Energy Value Units
HF -2218.2380262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4677 0.0084 4.2302 11.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7144 -153.4612 -147.2349 -9.7645 -9.1025 -17.0114

JOB |

Energies

Energy Value Units
SCF Done: -2218.23802618 Eh

Energy Value Units
HF -2218.2380262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4677 0.0084 4.2302 11.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7144 -153.4612 -147.2349 -9.7645 -9.1025 -17.0114

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.35392900 Eh

Energy Value Units
HF -2218.353929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1999 -0.0457 4.1400 11.0082

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5549 -152.7057 -146.5718 -9.5118 -8.8646 -16.6244

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