GENERAL INFO

Title: Sulfoxaflor_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353053
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: -1324.53262770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9328 -9.8730 8.5010 17.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450

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Energies

Energy Value Units
SCF Done: -1324.53262770 Eh
Zero-point correction 0.196891 Eh
Thermal correction to Energy 0.214258 Eh
Thermal correction to Enthalpy 0.215203 Eh
Thermal correction to Gibbs Free Energy 0.150228 Eh
Sum of electronic and zero-point Energies -1324.335737 Eh
Sum of electronic and thermal Energies -1324.318369 Eh
Sum of electronic and thermal Enthalpies -1324.317425 Eh
Sum of electronic and thermal Free Energies -1324.382399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9328 -9.8730 8.5010 17.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1324.53262770 Eh

Energy Value Units
HF -1324.5326277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9328 -9.8730 8.5010 17.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450

JOB |

Energies

Energy Value Units
SCF Done: -1324.53262770 Eh

Energy Value Units
HF -1324.5326277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.9328 -9.8730 8.5010 17.6673

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1970 -124.4084 -111.1070 -9.9111 5.0596 0.1450

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.63194211 Eh

Energy Value Units
HF -1324.6319421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8929 -9.6820 8.2934 17.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0497 -123.6948 -110.0150 -9.3493 4.9603 0.3694

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