GENERAL INFO

Title: /mechanism_and_profile/I10 I10s-3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C45H55CuN3O5S
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 TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2882.58485735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8179 -0.8951 -2.3980 19.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4854 -211.5444 -311.3643 -18.0135 2.5219 -9.7957

JOB |

Energies

Energy Value Units
SCF Done: -2882.58485735 Eh
Zero-point correction 0.930986 Eh
Thermal correction to Energy 0.986171 Eh
Thermal correction to Enthalpy 0.987115 Eh
Thermal correction to Gibbs Free Energy 0.838421 Eh
Sum of electronic and zero-point Energies -2881.653871 Eh
Sum of electronic and thermal Energies -2881.598687 Eh
Sum of electronic and thermal Enthalpies -2881.597743 Eh
Sum of electronic and thermal Free Energies -2881.746436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.8179 -0.8950 -2.3980 19.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4854 -211.5443 -311.3643 -18.0134 2.5219 -9.7956

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