GENERAL INFO

Title: Thiacloprid_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353042
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1464.11903170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.0769 1.9482 10.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2469 -112.6138 -103.5720 42.3052 0.1195 0.8459

JOB |

Energies

Energy Value Units
SCF Done: -1464.11903170 Eh
Zero-point correction 0.182605 Eh
Thermal correction to Energy 0.196829 Eh
Thermal correction to Enthalpy 0.197773 Eh
Thermal correction to Gibbs Free Energy 0.138530 Eh
Sum of electronic and zero-point Energies -1463.936427 Eh
Sum of electronic and thermal Energies -1463.922203 Eh
Sum of electronic and thermal Enthalpies -1463.921259 Eh
Sum of electronic and thermal Free Energies -1463.980502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.0769 1.9482 10.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2469 -112.6138 -103.5720 42.3052 0.1195 0.8459

JOB |

Energies

Energy Value Units
SCF Done: -1464.11903170 Eh

Energy Value Units
HF -1464.1190317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.0769 1.9482 10.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2469 -112.6138 -103.5720 42.3052 0.1195 0.8459

JOB |

Energies

Energy Value Units
SCF Done: -1464.11903170 Eh

Energy Value Units
HF -1464.1190317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6876 -10.0769 1.9482 10.4013

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.2469 -112.6138 -103.5720 42.3052 0.1195 0.8459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1464.17281095 Eh

Energy Value Units
HF -1464.172811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7787 -10.1052 1.9787 10.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4949 -112.4805 -103.1183 42.1696 0.1227 0.9339

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