GENERAL INFO

Title: Sulfoxaflor_CONF12_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353065
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: -1324.50284057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -4.8721 1.3922 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9644 -119.1916 -106.1256 19.6165 -1.2565 4.8329

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284057 Eh
Zero-point correction 0.197028 Eh
Thermal correction to Energy 0.214481 Eh
Thermal correction to Enthalpy 0.215426 Eh
Thermal correction to Gibbs Free Energy 0.150143 Eh
Sum of electronic and zero-point Energies -1324.305813 Eh
Sum of electronic and thermal Energies -1324.288359 Eh
Sum of electronic and thermal Enthalpies -1324.287415 Eh
Sum of electronic and thermal Free Energies -1324.352698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -4.8721 1.3922 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9644 -119.1916 -106.1256 19.6165 -1.2565 4.8329

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284057 Eh

Energy Value Units
HF -1324.5028406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -4.8721 1.3922 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9644 -119.1916 -106.1256 19.6165 -1.2565 4.8329

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284057 Eh

Energy Value Units
HF -1324.5028406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0477 -4.8721 1.3922 5.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9644 -119.1916 -106.1256 19.6165 -1.2565 4.8329

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.60571852 Eh

Energy Value Units
HF -1324.6057185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0669 -4.8581 1.2245 5.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4882 -118.6336 -105.2857 19.4141 -1.0143 4.6175

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