GENERAL INFO

Title: fenoxasulfone_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/369500
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: -2218.23918713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2009 5.2309 1.2630 11.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9494 -144.6208 -152.9909 -7.8007 -9.3078 -14.1881

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918713 Eh
Zero-point correction 0.296603 Eh
Thermal correction to Energy 0.319195 Eh
Thermal correction to Enthalpy 0.320139 Eh
Thermal correction to Gibbs Free Energy 0.243126 Eh
Sum of electronic and zero-point Energies -2217.942584 Eh
Sum of electronic and thermal Energies -2217.919993 Eh
Sum of electronic and thermal Enthalpies -2217.919048 Eh
Sum of electronic and thermal Free Energies -2217.996062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2009 5.2309 1.2630 11.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9494 -144.6208 -152.9909 -7.8007 -9.3078 -14.1881

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918713 Eh

Energy Value Units
HF -2218.2391871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2009 5.2309 1.2630 11.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9494 -144.6208 -152.9909 -7.8007 -9.3078 -14.1881

JOB |

Energies

Energy Value Units
SCF Done: -2218.23918713 Eh

Energy Value Units
HF -2218.2391871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2009 5.2309 1.2630 11.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.9494 -144.6208 -152.9909 -7.8007 -9.3078 -14.1881

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2218.35518101 Eh

Energy Value Units
HF -2218.355181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.9435 5.1226 1.1808 11.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6854 -143.8945 -152.2296 -7.6466 -9.1906 -13.8304

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