GENERAL INFO

Title: Cr_32a_35_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199020
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10CrN5O5
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 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: -1314.10289771 Eh

Spin

S^2

S**2 before annihilation = 3.7751

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 6.5973 -2.8030 7.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8350 -122.4162 -214.6256 -29.9791 12.4113 3.1426

JOB |

Energies

Energy Value Units
SCF Done: -1314.10289771 Eh
Zero-point correction 0.245923 Eh
Thermal correction to Energy 0.267649 Eh
Thermal correction to Enthalpy 0.268593 Eh
Thermal correction to Gibbs Free Energy 0.193768 Eh
Sum of electronic and zero-point Energies -1313.856974 Eh
Sum of electronic and thermal Energies -1313.835249 Eh
Sum of electronic and thermal Enthalpies -1313.834304 Eh
Sum of electronic and thermal Free Energies -1313.909129 Eh

Spin

S^2

S**2 before annihilation = 3.7751

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5903 6.5973 -2.8030 7.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8350 -122.4162 -214.6256 -29.9791 12.4113 3.1426

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