GENERAL INFO

Title: Tetradifon_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342986
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H6Cl4O2S
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: -2850.57836931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -5.6655 -0.7384 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7023 -162.6046 -142.5751 -0.7601 -1.1176 -3.2493

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Energies

Energy Value Units
SCF Done: -2850.57836931 Eh
Zero-point correction 0.151692 Eh
Thermal correction to Energy 0.169042 Eh
Thermal correction to Enthalpy 0.169986 Eh
Thermal correction to Gibbs Free Energy 0.103641 Eh
Sum of electronic and zero-point Energies -2850.426678 Eh
Sum of electronic and thermal Energies -2850.409327 Eh
Sum of electronic and thermal Enthalpies -2850.408383 Eh
Sum of electronic and thermal Free Energies -2850.474729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -5.6655 -0.7384 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7023 -162.6046 -142.5751 -0.7601 -1.1176 -3.2493

JOB |

Energies

Energy Value Units
SCF Done: -2850.57836931 Eh

Energy Value Units
HF -2850.5783693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -5.6655 -0.7384 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7023 -162.6046 -142.5751 -0.7601 -1.1176 -3.2493

JOB |

Energies

Energy Value Units
SCF Done: -2850.57836931 Eh

Energy Value Units
HF -2850.5783693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4892 -5.6655 -0.7384 5.7343

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7023 -162.6046 -142.5751 -0.7601 -1.1176 -3.2493

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2850.68935810 Eh

Energy Value Units
HF -2850.6893581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4849 -5.3987 -0.6917 5.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3719 -161.1363 -141.6314 -0.8025 -0.9929 -3.0478

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