GENERAL INFO

Title: Thiacloprid_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353041
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: -1464.11822518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8337 -8.9468 1.0203 9.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0976 -110.9826 -101.2836 39.5033 -5.1984 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1464.11822518 Eh
Zero-point correction 0.182299 Eh
Thermal correction to Energy 0.196696 Eh
Thermal correction to Enthalpy 0.197640 Eh
Thermal correction to Gibbs Free Energy 0.137262 Eh
Sum of electronic and zero-point Energies -1463.935926 Eh
Sum of electronic and thermal Energies -1463.921529 Eh
Sum of electronic and thermal Enthalpies -1463.920585 Eh
Sum of electronic and thermal Free Energies -1463.980963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8337 -8.9468 1.0203 9.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0976 -110.9827 -101.2836 39.5033 -5.1984 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1464.11822518 Eh

Energy Value Units
HF -1464.1182252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8337 -8.9468 1.0203 9.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0976 -110.9826 -101.2836 39.5033 -5.1984 0.5647

JOB |

Energies

Energy Value Units
SCF Done: -1464.11822518 Eh

Energy Value Units
HF -1464.1182252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8337 -8.9468 1.0203 9.7869

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0976 -110.9826 -101.2836 39.5033 -5.1984 0.5647

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1464.17205389 Eh

Energy Value Units
HF -1464.1720539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9276 -8.9556 1.0630 9.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.2980 -110.7474 -100.9230 39.4113 -5.0904 0.7154

Report data Creative Commons License
This HTML file Creative Commons License