GENERAL INFO

Title: Ru_32a_35_O_LS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/198725
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: 0 3

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: -1320.97577053 Eh

Spin

S^2

S**2 before annihilation = 2.0112

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4089 7.5484 1.3832 7.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8201 -131.7701 -219.4722 29.2351 8.2979 4.6494

JOB |

Energies

Energy Value Units
SCF Done: -1320.97577053 Eh
Zero-point correction 0.235605 Eh
Thermal correction to Energy 0.256419 Eh
Thermal correction to Enthalpy 0.257363 Eh
Thermal correction to Gibbs Free Energy 0.184616 Eh
Sum of electronic and zero-point Energies -1320.740166 Eh
Sum of electronic and thermal Energies -1320.719352 Eh
Sum of electronic and thermal Enthalpies -1320.718408 Eh
Sum of electronic and thermal Free Energies -1320.791155 Eh

Spin

S^2

S**2 before annihilation = 2.0112

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4089 7.5484 1.3832 7.8023

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8201 -131.7701 -219.4722 29.2351 8.2979 4.6494

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