GENERAL INFO

Title: Co_32a_35_oxo_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198871
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9CoN5O5
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: 0 2

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: -1372.10137870 Eh

Spin

S^2

S**2 before annihilation = 0.7586

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 8.0520 -0.0652 8.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1005 -121.6552 -209.4961 -29.3201 0.1712 -0.3011

JOB |

Energies

Energy Value Units
SCF Done: -1372.10137870 Eh
Zero-point correction 0.236475 Eh
Thermal correction to Energy 0.256884 Eh
Thermal correction to Enthalpy 0.257829 Eh
Thermal correction to Gibbs Free Energy 0.185944 Eh
Sum of electronic and zero-point Energies -1371.864904 Eh
Sum of electronic and thermal Energies -1371.844494 Eh
Sum of electronic and thermal Enthalpies -1371.843550 Eh
Sum of electronic and thermal Free Energies -1371.915435 Eh

Spin

S^2

S**2 before annihilation = 0.7586

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5735 8.0520 -0.0653 8.0727

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1005 -121.6552 -209.4961 -29.3201 0.1712 -0.3011

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