GENERAL INFO

Title: Sulfoxaflor_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353055
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: -1324.53336503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1350 -7.0457 2.1457 7.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3875 -119.8369 -103.8706 30.7131 -2.6264 6.4429

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Energies

Energy Value Units
SCF Done: -1324.53336503 Eh
Zero-point correction 0.196783 Eh
Thermal correction to Energy 0.214212 Eh
Thermal correction to Enthalpy 0.215156 Eh
Thermal correction to Gibbs Free Energy 0.149705 Eh
Sum of electronic and zero-point Energies -1324.336583 Eh
Sum of electronic and thermal Energies -1324.319153 Eh
Sum of electronic and thermal Enthalpies -1324.318209 Eh
Sum of electronic and thermal Free Energies -1324.383660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1350 -7.0457 2.1457 7.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3875 -119.8369 -103.8706 30.7131 -2.6265 6.4429

JOB |

Energies

Energy Value Units
SCF Done: -1324.53336503 Eh

Energy Value Units
HF -1324.533365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1350 -7.0457 2.1457 7.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3875 -119.8369 -103.8706 30.7131 -2.6265 6.4429

JOB |

Energies

Energy Value Units
SCF Done: -1324.53336503 Eh

Energy Value Units
HF -1324.533365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1350 -7.0457 2.1457 7.6683

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.3875 -119.8369 -103.8706 30.7131 -2.6264 6.4429

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.63250505 Eh

Energy Value Units
HF -1324.6325051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0830 -7.0849 1.9589 7.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9833 -119.3314 -103.0612 30.8025 -2.3964 6.2473

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