GENERAL INFO

Title: CuHTSC-kS_am_AcO
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/69111
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: -2022.01285334 Eh

Spin

S^2

S**2 before annihilation = 0.7533

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8491 -12.3153 -3.7573 19.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1014 -144.6398 -192.7091 29.2759 -28.8488 12.2092

JOB |

Energies

Energy Value Units
SCF Done: -2022.01285334 Eh
Zero-point correction 0.370842 Eh
Thermal correction to Energy 0.401548 Eh
Thermal correction to Enthalpy 0.402492 Eh
Thermal correction to Gibbs Free Energy 0.305947 Eh
Sum of electronic and zero-point Energies -2021.642012 Eh
Sum of electronic and thermal Energies -2021.611305 Eh
Sum of electronic and thermal Enthalpies -2021.610361 Eh
Sum of electronic and thermal Free Energies -2021.706907 Eh

Spin

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.8491 -12.3153 -3.7573 19.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1014 -144.6398 -192.7091 29.2758 -28.8488 12.2092

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