GENERAL INFO

Title: Thiacloprid_CONF4_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353048
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: -1464.08991341 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3010 6.2035 4.5459 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1464.08991341 Eh
Zero-point correction 0.181968 Eh
Thermal correction to Energy 0.196367 Eh
Thermal correction to Enthalpy 0.197311 Eh
Thermal correction to Gibbs Free Energy 0.136884 Eh
Sum of electronic and zero-point Energies -1463.907946 Eh
Sum of electronic and thermal Energies -1463.893547 Eh
Sum of electronic and thermal Enthalpies -1463.892603 Eh
Sum of electronic and thermal Free Energies -1463.953029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3010 6.2035 4.5459 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1464.08991341 Eh

Energy Value Units
HF -1464.0899134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3010 6.2035 4.5459 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886

JOB |

Energies

Energy Value Units
SCF Done: -1464.08991341 Eh

Energy Value Units
HF -1464.0899134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3010 6.2035 4.5459 8.8118

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6361 -109.3600 -104.6703 21.7729 -3.4793 -3.5886

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1464.14456225 Eh

Energy Value Units
HF -1464.1445622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3401 6.1210 4.4190 8.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9950 -109.0403 -104.2946 21.8514 -3.0521 -3.6345

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