GENERAL INFO

Title: Clothianidin_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353179
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

JOB |

Energies

Energy Value Units
SCF Done: -1516.18486536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 8.7662 0.6434 8.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8346 -103.3901 -98.1839 16.1612 -2.6256 -2.9854

JOB |

Energies

Energy Value Units
SCF Done: -1516.18486536 Eh
Zero-point correction 0.160960 Eh
Thermal correction to Energy 0.175770 Eh
Thermal correction to Enthalpy 0.176714 Eh
Thermal correction to Gibbs Free Energy 0.115837 Eh
Sum of electronic and zero-point Energies -1516.023905 Eh
Sum of electronic and thermal Energies -1516.009095 Eh
Sum of electronic and thermal Enthalpies -1516.008151 Eh
Sum of electronic and thermal Free Energies -1516.069029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 8.7661 0.6434 8.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8346 -103.3900 -98.1839 16.1612 -2.6256 -2.9854

JOB |

Energies

Energy Value Units
SCF Done: -1516.18486536 Eh

Energy Value Units
HF -1516.1848654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 8.7662 0.6434 8.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8347 -103.3901 -98.1839 16.1611 -2.6256 -2.9854

JOB |

Energies

Energy Value Units
SCF Done: -1516.18486536 Eh

Energy Value Units
HF -1516.1848654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3606 8.7662 0.6434 8.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8347 -103.3901 -98.1839 16.1611 -2.6256 -2.9854

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1516.24579489 Eh

Energy Value Units
HF -1516.2457949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 8.5054 0.6419 8.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9468 -102.7015 -97.6533 15.8318 -2.7075 -2.7976

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