GENERAL INFO

Title: Sulfoxaflor_CONF27_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353051
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H10F3N3OS
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: -1324.53269416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 12.3971 -2.8692 13.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1069 -109.0188 -111.6462 21.2058 3.5563 2.4953

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Energies

Energy Value Units
SCF Done: -1324.53269416 Eh
Zero-point correction 0.196808 Eh
Thermal correction to Energy 0.214210 Eh
Thermal correction to Enthalpy 0.215154 Eh
Thermal correction to Gibbs Free Energy 0.149651 Eh
Sum of electronic and zero-point Energies -1324.335886 Eh
Sum of electronic and thermal Energies -1324.318484 Eh
Sum of electronic and thermal Enthalpies -1324.317540 Eh
Sum of electronic and thermal Free Energies -1324.383043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 12.3971 -2.8692 13.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1069 -109.0188 -111.6462 21.2058 3.5563 2.4953

JOB |

Energies

Energy Value Units
SCF Done: -1324.53269416 Eh

Energy Value Units
HF -1324.5326942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 12.3971 -2.8692 13.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1069 -109.0188 -111.6462 21.2058 3.5563 2.4953

JOB |

Energies

Energy Value Units
SCF Done: -1324.53269416 Eh

Energy Value Units
HF -1324.5326942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7554 12.3971 -2.8692 13.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1069 -109.0188 -111.6462 21.2058 3.5563 2.4953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.63199742 Eh

Energy Value Units
HF -1324.6319974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7209 12.2571 -2.6104 12.8240

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0357 -108.4409 -110.7325 21.6775 4.0063 2.2986

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