GENERAL INFO

Title: CuHTSC-kN_am_AcO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69110
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C19H19CuN3O7S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

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: -2022.00121328 Eh

Spin

S^2

S**2 before annihilation = 0.7529

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4674 -2.6527 1.9137 9.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9629 -202.6003 -194.9162 24.6870 -26.7563 -6.4184

JOB |

Energies

Energy Value Units
SCF Done: -2022.00121328 Eh
Zero-point correction 0.371337 Eh
Thermal correction to Energy 0.401642 Eh
Thermal correction to Enthalpy 0.402586 Eh
Thermal correction to Gibbs Free Energy 0.306182 Eh
Sum of electronic and zero-point Energies -2021.629876 Eh
Sum of electronic and thermal Energies -2021.599571 Eh
Sum of electronic and thermal Enthalpies -2021.598627 Eh
Sum of electronic and thermal Free Energies -2021.695031 Eh

Spin

S^2

S**2 before annihilation = 0.7529

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4674 -2.6527 1.9137 9.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9629 -202.6003 -194.9162 24.6869 -26.7563 -6.4184

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