GENERAL INFO

Title: Sulfoxaflor_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353054
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: -1324.53328198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1178 -11.1360 -2.7873 16.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9010 -123.1434 -111.9349 6.0832 20.5779 -2.8990

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Energies

Energy Value Units
SCF Done: -1324.53328198 Eh
Zero-point correction 0.196811 Eh
Thermal correction to Energy 0.214155 Eh
Thermal correction to Enthalpy 0.215099 Eh
Thermal correction to Gibbs Free Energy 0.150694 Eh
Sum of electronic and zero-point Energies -1324.336471 Eh
Sum of electronic and thermal Energies -1324.319127 Eh
Sum of electronic and thermal Enthalpies -1324.318183 Eh
Sum of electronic and thermal Free Energies -1324.382588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1178 -11.1360 -2.7873 16.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9010 -123.1434 -111.9349 6.0832 20.5779 -2.8990

JOB |

Energies

Energy Value Units
SCF Done: -1324.53328198 Eh

Energy Value Units
HF -1324.533282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1178 -11.1360 -2.7873 16.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9010 -123.1434 -111.9349 6.0832 20.5779 -2.8990

JOB |

Energies

Energy Value Units
SCF Done: -1324.53328198 Eh

Energy Value Units
HF -1324.533282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1178 -11.1360 -2.7873 16.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9010 -123.1434 -111.9349 6.0832 20.5779 -2.8990

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.63259100 Eh

Energy Value Units
HF -1324.632591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0693 -10.9081 -2.7458 16.4983

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6772 -122.4389 -110.8510 5.6365 20.0441 -3.1082

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