GENERAL INFO

Title: Co_32a_34_O_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198874
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C19H13CoN6O3
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 6

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1431.06382343 Eh

Spin

S^2

S**2 before annihilation = 8.7710

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 13.8704 7.3151 15.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4957 -156.6316 -146.3196 16.2760 38.5708 -12.7116

JOB |

Energies

Energy Value Units
SCF Done: -1431.06382343 Eh
Zero-point correction 0.301375 Eh
Thermal correction to Energy 0.325240 Eh
Thermal correction to Enthalpy 0.326184 Eh
Thermal correction to Gibbs Free Energy 0.245192 Eh
Sum of electronic and zero-point Energies -1430.762448 Eh
Sum of electronic and thermal Energies -1430.738584 Eh
Sum of electronic and thermal Enthalpies -1430.737639 Eh
Sum of electronic and thermal Free Energies -1430.818631 Eh

Spin

S^2

S**2 before annihilation = 8.7710

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5702 13.8704 7.3151 15.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4956 -156.6316 -146.3196 16.2760 38.5708 -12.7116

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