GENERAL INFO

Title: Clothianidin_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/353175
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

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Energies

Energy Value Units
SCF Done: -1516.21645587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 14.7316 2.3217 14.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5089 -106.4311 -95.3750 25.3439 0.3107 -2.9804

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Energies

Energy Value Units
SCF Done: -1516.21645587 Eh
Zero-point correction 0.160587 Eh
Thermal correction to Energy 0.175460 Eh
Thermal correction to Enthalpy 0.176404 Eh
Thermal correction to Gibbs Free Energy 0.114727 Eh
Sum of electronic and zero-point Energies -1516.055868 Eh
Sum of electronic and thermal Energies -1516.040996 Eh
Sum of electronic and thermal Enthalpies -1516.040052 Eh
Sum of electronic and thermal Free Energies -1516.101729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 14.7316 2.3217 14.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5090 -106.4311 -95.3750 25.3439 0.3107 -2.9804

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Energies

Energy Value Units
SCF Done: -1516.21645587 Eh

Energy Value Units
HF -1516.2164559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 14.7316 2.3217 14.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5090 -106.4311 -95.3750 25.3439 0.3107 -2.9804

JOB |

Energies

Energy Value Units
SCF Done: -1516.21645587 Eh

Energy Value Units
HF -1516.2164559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0425 14.7316 2.3217 14.9135

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5090 -106.4311 -95.3750 25.3439 0.3107 -2.9804

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1516.27553965 Eh

Energy Value Units
HF -1516.2755396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 14.4970 2.3328 14.6835

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8463 -105.5778 -94.8535 25.0248 0.1091 -2.8865

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