GENERAL INFO

Title: Fipronil_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/352449
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: -2671.96961070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3975 -0.0166 -3.0406 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4424 -163.3078 -184.9080 -4.3297 -6.1946 -2.5156

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961070 Eh
Zero-point correction 0.160207 Eh
Thermal correction to Energy 0.184376 Eh
Thermal correction to Enthalpy 0.185320 Eh
Thermal correction to Gibbs Free Energy 0.101224 Eh
Sum of electronic and zero-point Energies -2671.809404 Eh
Sum of electronic and thermal Energies -2671.785235 Eh
Sum of electronic and thermal Enthalpies -2671.784291 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
-4.3975 -0.0166 -3.0406 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4424 -163.3078 -184.9080 -4.3297 -6.1946 -2.5156

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961070 Eh

Energy Value Units
HF -2671.9696107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3975 -0.0166 -3.0406 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4424 -163.3078 -184.9080 -4.3297 -6.1946 -2.5156

JOB |

Energies

Energy Value Units
SCF Done: -2671.96961070 Eh

Energy Value Units
HF -2671.9696107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3975 -0.0166 -3.0406 5.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4424 -163.3078 -184.9080 -4.3297 -6.1946 -2.5156

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2672.09833133 Eh

Energy Value Units
HF -2672.0983313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4996 -0.0542 -3.1894 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7185 -162.2376 -183.1454 -4.3766 -7.0346 -2.7670

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