GENERAL INFO

Title: Clothianidin_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353174
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C6H8ClN5O2S
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: -1516.21819705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -13.0299 2.0877 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772

JOB |

Energies

Energy Value Units
SCF Done: -1516.21819705 Eh
Zero-point correction 0.160972 Eh
Thermal correction to Energy 0.175672 Eh
Thermal correction to Enthalpy 0.176616 Eh
Thermal correction to Gibbs Free Energy 0.116545 Eh
Sum of electronic and zero-point Energies -1516.057225 Eh
Sum of electronic and thermal Energies -1516.042525 Eh
Sum of electronic and thermal Enthalpies -1516.041581 Eh
Sum of electronic and thermal Free Energies -1516.101652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -13.0299 2.0877 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772

JOB |

Energies

Energy Value Units
SCF Done: -1516.21819705 Eh

Energy Value Units
HF -1516.2181971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -13.0299 2.0877 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772

JOB |

Energies

Energy Value Units
SCF Done: -1516.21819705 Eh

Energy Value Units
HF -1516.2181971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8849 -13.0299 2.0877 13.7561

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9823 -104.5266 -97.6842 30.1294 -11.7501 4.9772

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1516.27721209 Eh

Energy Value Units
HF -1516.2772121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8707 -12.8670 2.0233 13.5880

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2751 -103.7825 -97.1431 29.5676 -11.7158 4.8663

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