GENERAL INFO

Title: Sulfoxaflor_CONF24_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353062
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: -1324.50098351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 -5.1973 0.1161 5.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1324.50098351 Eh
Zero-point correction 0.196699 Eh
Thermal correction to Energy 0.214318 Eh
Thermal correction to Enthalpy 0.215262 Eh
Thermal correction to Gibbs Free Energy 0.148941 Eh
Sum of electronic and zero-point Energies -1324.304284 Eh
Sum of electronic and thermal Energies -1324.286666 Eh
Sum of electronic and thermal Enthalpies -1324.285722 Eh
Sum of electronic and thermal Free Energies -1324.352043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 -5.1973 0.1161 5.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1324.50098351 Eh

Energy Value Units
HF -1324.5009835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 -5.1973 0.1161 5.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059

JOB |

Energies

Energy Value Units
SCF Done: -1324.50098351 Eh

Energy Value Units
HF -1324.5009835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4956 -5.1973 0.1161 5.4095

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7749 -124.0242 -103.0616 -18.2393 7.4312 2.9059

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.60379461 Eh

Energy Value Units
HF -1324.6037946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5100 -5.1891 0.0676 5.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3597 -123.4256 -102.4133 -18.3965 6.9777 2.7266

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