GENERAL INFO

Title: CuHTSC-kS_am_H2O
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69112
Program: Gaussian 16 AM64L-G16RevA.03
Author: Pisanu, Federico
Formula: C17H18CuN3O6S
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: 1 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: -1869.80106706 Eh

Spin

S^2

S**2 before annihilation = 0.7532

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1109 -15.4606 -1.8771 17.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5007 -120.3450 -163.7865 -2.9111 -6.1504 -9.1185

JOB |

Energies

Energy Value Units
SCF Done: -1869.80106706 Eh
Zero-point correction 0.346047 Eh
Thermal correction to Energy 0.373593 Eh
Thermal correction to Enthalpy 0.374537 Eh
Thermal correction to Gibbs Free Energy 0.287400 Eh
Sum of electronic and zero-point Energies -1869.455020 Eh
Sum of electronic and thermal Energies -1869.427474 Eh
Sum of electronic and thermal Enthalpies -1869.426530 Eh
Sum of electronic and thermal Free Energies -1869.513667 Eh

Spin

S^2

S**2 before annihilation = 0.7532

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1109 -15.4606 -1.8771 17.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5007 -120.3451 -163.7865 -2.9111 -6.1504 -9.1185

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