GENERAL INFO

Title: 00-TpBrCu_NTs
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/65976
Program: Gaussian 16 AM64L-G16RevA.03
Author: Sciortino, Giuseppe
Formula: C16H8BBr9CuN7O2S
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 3

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

JOB |

Energies

Energy Value Units
SCF Done: -1886.00944479 Eh

Spin

S^2

S**2 before annihilation = 2.0095

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3676 2.9343 5.4487 8.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5376 -312.5637 -325.5500 1.1368 -17.7685 -5.9971

JOB |

Energies

Energy Value Units
SCF Done: -1886.00944479 Eh
Zero-point correction 0.240278 Eh
Thermal correction to Energy 0.280022 Eh
Thermal correction to Enthalpy 0.280966 Eh
Thermal correction to Gibbs Free Energy 0.155921 Eh
Sum of electronic and zero-point Energies -1885.769167 Eh
Sum of electronic and thermal Energies -1885.729423 Eh
Sum of electronic and thermal Enthalpies -1885.728479 Eh
Sum of electronic and thermal Free Energies -1885.853523 Eh

Spin

S^2

S**2 before annihilation = 2.0095

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3676 2.9343 5.4487 8.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.5376 -312.5637 -325.5500 1.1368 -17.7685 -5.9971

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