GENERAL INFO

Title: Sulfoxaflor_CONF21_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353063
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

JOB |

Energies

Energy Value Units
SCF Done: -1324.50048980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 1.9581 2.3511 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0617 -112.1103 -107.2291 10.6189 19.1919 0.6178

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Energies

Energy Value Units
SCF Done: -1324.50048980 Eh
Zero-point correction 0.196842 Eh
Thermal correction to Energy 0.214395 Eh
Thermal correction to Enthalpy 0.215339 Eh
Thermal correction to Gibbs Free Energy 0.149178 Eh
Sum of electronic and zero-point Energies -1324.303648 Eh
Sum of electronic and thermal Energies -1324.286095 Eh
Sum of electronic and thermal Enthalpies -1324.285150 Eh
Sum of electronic and thermal Free Energies -1324.351312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 1.9581 2.3511 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0617 -112.1103 -107.2291 10.6189 19.1919 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -1324.50048980 Eh

Energy Value Units
HF -1324.5004898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 1.9581 2.3511 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0617 -112.1103 -107.2291 10.6189 19.1919 0.6178

JOB |

Energies

Energy Value Units
SCF Done: -1324.50048980 Eh

Energy Value Units
HF -1324.5004898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2373 1.9581 2.3511 3.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0617 -112.1103 -107.2291 10.6189 19.1919 0.6178

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1324.60359273 Eh

Energy Value Units
HF -1324.6035927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2286 1.8407 2.4655 3.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7115 -111.1142 -106.6670 10.1442 19.4145 0.6085

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