GENERAL INFO

Title: Ru_32a_35_O5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198724
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H9N5O5Ru
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 4

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: -1320.76354118 Eh

Spin

S^2

S**2 before annihilation = 3.7631

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 4.3757 1.0633 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3862 -115.9294 -198.5347 29.4745 13.0704 6.6194

JOB |

Energies

Energy Value Units
SCF Done: -1320.76354118 Eh
Zero-point correction 0.236190 Eh
Thermal correction to Energy 0.256795 Eh
Thermal correction to Enthalpy 0.257739 Eh
Thermal correction to Gibbs Free Energy 0.185522 Eh
Sum of electronic and zero-point Energies -1320.527351 Eh
Sum of electronic and thermal Energies -1320.506746 Eh
Sum of electronic and thermal Enthalpies -1320.505802 Eh
Sum of electronic and thermal Free Energies -1320.578019 Eh

Spin

S^2

S**2 before annihilation = 3.7631

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7034 4.3757 1.0633 4.5576

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3863 -115.9294 -198.5347 29.4745 13.0703 6.6194

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