GENERAL INFO

Title: Mn_32a_35_OH_HS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/199166
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C15H10MnN5O5
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 5

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: -1331.67798148 Eh

Spin

S^2

S**2 before annihilation = 6.0616

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8687 5.0795 1.7808 8.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9950 -120.2717 -223.2540 -27.7802 4.0437 -20.7393

JOB |

Energies

Energy Value Units
SCF Done: -1331.67798148 Eh
Zero-point correction 0.244796 Eh
Thermal correction to Energy 0.267241 Eh
Thermal correction to Enthalpy 0.268185 Eh
Thermal correction to Gibbs Free Energy 0.190745 Eh
Sum of electronic and zero-point Energies -1331.433185 Eh
Sum of electronic and thermal Energies -1331.410740 Eh
Sum of electronic and thermal Enthalpies -1331.409796 Eh
Sum of electronic and thermal Free Energies -1331.487236 Eh

Spin

S^2

S**2 before annihilation = 6.0616

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8687 5.0795 1.7808 8.7265

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9950 -120.2717 -223.2540 -27.7802 4.0436 -20.7393

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