GENERAL INFO

Title: Fipronil_CONF6_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352447
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H4Cl2F6N4OS
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: -2671.96961068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3978 -0.0097 -3.0395 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4382 -163.3014 -184.9131 -4.3313 -6.1970 -2.5026

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961068 Eh
Zero-point correction 0.160208 Eh
Thermal correction to Energy 0.184376 Eh
Thermal correction to Enthalpy 0.185321 Eh
Thermal correction to Gibbs Free Energy 0.101225 Eh
Sum of electronic and zero-point Energies -2671.809403 Eh
Sum of electronic and thermal Energies -2671.785234 Eh
Sum of electronic and thermal Enthalpies -2671.784290 Eh
Sum of electronic and thermal Free Energies -2671.868386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3978 -0.0097 -3.0395 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4382 -163.3014 -184.9131 -4.3313 -6.1970 -2.5026

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961068 Eh

Energy Value Units
HF -2671.9696107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3978 -0.0097 -3.0395 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4382 -163.3014 -184.9131 -4.3313 -6.1970 -2.5026

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961068 Eh

Energy Value Units
HF -2671.9696107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3978 -0.0097 -3.0395 5.3460

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4382 -163.3014 -184.9131 -4.3313 -6.1970 -2.5026

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2672.09833179 Eh

Energy Value Units
HF -2672.0983318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4998 -0.0476 -3.1884 5.5151

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7145 -162.2310 -183.1506 -4.3764 -7.0372 -2.7540

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