GENERAL INFO

Title: Sulfoxaflor_CONF23_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353052
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: -1324.53284231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9699 -14.2400 1.7642 14.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8343 -121.0067 -103.5709 16.4147 -0.7938 5.4151

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Energies

Energy Value Units
SCF Done: -1324.53284231 Eh
Zero-point correction 0.196775 Eh
Thermal correction to Energy 0.214191 Eh
Thermal correction to Enthalpy 0.215136 Eh
Thermal correction to Gibbs Free Energy 0.150117 Eh
Sum of electronic and zero-point Energies -1324.336068 Eh
Sum of electronic and thermal Energies -1324.318651 Eh
Sum of electronic and thermal Enthalpies -1324.317707 Eh
Sum of electronic and thermal Free Energies -1324.382725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9699 -14.2400 1.7642 14.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8343 -121.0067 -103.5709 16.4147 -0.7938 5.4151

JOB |

Energies

Energy Value Units
SCF Done: -1324.53284231 Eh

Energy Value Units
HF -1324.5328423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9699 -14.2400 1.7642 14.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8343 -121.0067 -103.5709 16.4147 -0.7938 5.4151

JOB |

Energies

Energy Value Units
SCF Done: -1324.53284231 Eh

Energy Value Units
HF -1324.5328423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9699 -14.2400 1.7642 14.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8343 -121.0067 -103.5709 16.4147 -0.7938 5.4151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.63190064 Eh

Energy Value Units
HF -1324.6319006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8939 -14.0857 1.5795 14.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5629 -120.5544 -102.7650 16.8333 -0.5842 5.2170

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