GENERAL INFO

Title: Thiacloprid_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353050
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H9ClN4S
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: -1464.09262738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -6.7384 0.9499 6.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2036 -112.5537 -104.6939 30.1686 0.9336 0.8148

JOB |

Energies

Energy Value Units
SCF Done: -1464.09262738 Eh
Zero-point correction 0.182469 Eh
Thermal correction to Energy 0.196691 Eh
Thermal correction to Enthalpy 0.197635 Eh
Thermal correction to Gibbs Free Energy 0.138490 Eh
Sum of electronic and zero-point Energies -1463.910158 Eh
Sum of electronic and thermal Energies -1463.895937 Eh
Sum of electronic and thermal Enthalpies -1463.894992 Eh
Sum of electronic and thermal Free Energies -1463.954138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -6.7384 0.9499 6.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2036 -112.5537 -104.6939 30.1686 0.9336 0.8148

JOB |

Energies

Energy Value Units
SCF Done: -1464.09262738 Eh

Energy Value Units
HF -1464.0926274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -6.7384 0.9499 6.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2036 -112.5537 -104.6939 30.1686 0.9336 0.8148

JOB |

Energies

Energy Value Units
SCF Done: -1464.09262738 Eh

Energy Value Units
HF -1464.0926274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4802 -6.7384 0.9499 6.8220

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2036 -112.5537 -104.6939 30.1686 0.9336 0.8148

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1464.14723483 Eh

Energy Value Units
HF -1464.1472348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5832 -6.7314 0.9634 6.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0924 -112.5147 -104.2662 29.8506 0.9230 0.8873

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