GENERAL INFO

Title: Co_32a_35_OH_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198870
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10CoN5O5
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 1

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: -1372.77414883 Eh

Spin

S^2

S**2 before annihilation = -0.0000

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4076 7.3236 0.0487 7.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1318 -120.7473 -212.1990 -23.3815 -0.0587 0.2010

JOB |

Energies

Energy Value Units
SCF Done: -1372.77414883 Eh
Zero-point correction 0.247735 Eh
Thermal correction to Energy 0.268817 Eh
Thermal correction to Enthalpy 0.269761 Eh
Thermal correction to Gibbs Free Energy 0.197265 Eh
Sum of electronic and zero-point Energies -1372.526414 Eh
Sum of electronic and thermal Energies -1372.505332 Eh
Sum of electronic and thermal Enthalpies -1372.504388 Eh
Sum of electronic and thermal Free Energies -1372.576883 Eh

Spin

S^2

S**2 before annihilation = -0.0000

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4076 7.3236 0.0487 7.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1318 -120.7472 -212.1991 -23.3815 -0.0587 0.2010

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