GENERAL INFO

Title: fenoxasulfone_CONF75_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369499
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: -2218.23918702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2028 5.2321 1.2634 11.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9455 -144.6260 -152.9886 -7.7827 -9.3264 -14.1834

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918702 Eh
Zero-point correction 0.296609 Eh
Thermal correction to Energy 0.319198 Eh
Thermal correction to Enthalpy 0.320142 Eh
Thermal correction to Gibbs Free Energy 0.243191 Eh
Sum of electronic and zero-point Energies -2217.942578 Eh
Sum of electronic and thermal Energies -2217.919989 Eh
Sum of electronic and thermal Enthalpies -2217.919045 Eh
Sum of electronic and thermal Free Energies -2217.995996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2028 5.2321 1.2634 11.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9455 -144.6260 -152.9886 -7.7827 -9.3264 -14.1834

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918702 Eh

Energy Value Units
HF -2218.239187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2028 5.2321 1.2634 11.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9455 -144.6260 -152.9886 -7.7827 -9.3264 -14.1834

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918702 Eh

Energy Value Units
HF -2218.239187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2028 5.2321 1.2634 11.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9455 -144.6260 -152.9886 -7.7827 -9.3264 -14.1834

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.35518043 Eh

Energy Value Units
HF -2218.3551804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9452 5.1237 1.1811 11.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6814 -143.8993 -152.2274 -7.6291 -9.2084 -13.8259

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