GENERAL INFO

Title: fenoxasulfone_CONF78_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369497
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: -2218.23918718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2008 5.2301 1.2630 11.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9475 -144.6187 -152.9928 -7.8051 -9.3042 -14.1888

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918718 Eh
Zero-point correction 0.296605 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.243127 Eh
Sum of electronic and zero-point Energies -2217.942583 Eh
Sum of electronic and thermal Energies -2217.919992 Eh
Sum of electronic and thermal Enthalpies -2217.919048 Eh
Sum of electronic and thermal Free Energies -2217.996060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2008 5.2301 1.2630 11.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9475 -144.6187 -152.9928 -7.8051 -9.3042 -14.1888

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918718 Eh

Energy Value Units
HF -2218.2391872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2008 5.2301 1.2630 11.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9475 -144.6187 -152.9928 -7.8051 -9.3042 -14.1888

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918718 Eh

Energy Value Units
HF -2218.2391872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2008 5.2301 1.2630 11.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9475 -144.6187 -152.9928 -7.8051 -9.3042 -14.1888

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.35518075 Eh

Energy Value Units
HF -2218.3551808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9433 5.1218 1.1808 11.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6837 -143.8925 -152.2315 -7.6509 -9.1870 -13.8310

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