GENERAL INFO

Title: /Cationic_system i4-+s
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/42571
Program: Gaussian 09 EM64L-G09RevD.01
Author: Lopez Resano, Sara
Formula: C36H34CuN10O3S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -2759.61376956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6473 -7.3783 -3.9220 16.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3071 -286.2820 -214.7487 -52.4980 -0.9124 -23.7231

JOB |

Energies

Energy Value Units
SCF Done: -2759.61376956 Eh
Zero-point correction 0.666558 Eh
Thermal correction to Energy 0.710961 Eh
Thermal correction to Enthalpy 0.711905 Eh
Thermal correction to Gibbs Free Energy 0.584161 Eh
Sum of electronic and zero-point Energies -2758.947211 Eh
Sum of electronic and thermal Energies -2758.902809 Eh
Sum of electronic and thermal Enthalpies -2758.901864 Eh
Sum of electronic and thermal Free Energies -2759.029608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6473 -7.3783 -3.9220 16.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3071 -286.2821 -214.7486 -52.4981 -0.9125 -23.7231

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