GENERAL INFO

Title: Sulfoxaflor_CONF13_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353064
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: -1324.50284053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -4.8717 1.3926 5.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284053 Eh
Zero-point correction 0.197028 Eh
Thermal correction to Energy 0.214482 Eh
Thermal correction to Enthalpy 0.215426 Eh
Thermal correction to Gibbs Free Energy 0.150151 Eh
Sum of electronic and zero-point Energies -1324.305812 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 -1324.352689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -4.8717 1.3926 5.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284053 Eh

Energy Value Units
HF -1324.5028405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -4.8717 1.3926 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320

JOB |

Energies

Energy Value Units
SCF Done: -1324.50284053 Eh

Energy Value Units
HF -1324.5028405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0486 -4.8717 1.3926 5.0671

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9572 -119.1910 -106.1270 19.6133 -1.2551 4.8320

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1324.60571910 Eh

Energy Value Units
HF -1324.6057191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0679 -4.8577 1.2248 5.0102

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4809 -118.6330 -105.2869 19.4107 -1.0128 4.6166

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