GENERAL INFO

Title: etridiazole_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398503
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C5H5Cl3N2OS
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: -2157.25344408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8616 1.6692 -0.0021 8.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1779 -103.3020 -96.7642 4.4284 -0.0027 0.0018

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Energies

Energy Value Units
SCF Done: -2157.25344408 Eh
Zero-point correction 0.102924 Eh
Thermal correction to Energy 0.115569 Eh
Thermal correction to Enthalpy 0.116513 Eh
Thermal correction to Gibbs Free Energy 0.061632 Eh
Sum of electronic and zero-point Energies -2157.150520 Eh
Sum of electronic and thermal Energies -2157.137875 Eh
Sum of electronic and thermal Enthalpies -2157.136931 Eh
Sum of electronic and thermal Free Energies -2157.191812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8616 1.6692 -0.0021 8.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1779 -103.3020 -96.7642 4.4284 -0.0027 0.0018

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Energies

Energy Value Units
SCF Done: -2157.25344408 Eh

Energy Value Units
HF -2157.2534441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8616 1.6692 -0.0021 8.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1779 -103.3020 -96.7642 4.4284 -0.0027 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -2157.25344408 Eh

Energy Value Units
HF -2157.2534441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8616 1.6692 -0.0021 8.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1779 -103.3020 -96.7642 4.4284 -0.0027 0.0018

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2157.30718834 Eh

Energy Value Units
HF -2157.3071883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6436 1.5303 -0.0020 7.7953

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8627 -102.3179 -96.3193 4.1043 -0.0028 0.0016

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