GENERAL INFO

Title: ZnImOH3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/342801
Program: Gaussian 09 AM64L-G09RevB.01
Author: Garrido Barros, Pablo
Formula: C4H9N2O3Zn
Calculation type: Geometry optimization Minimum
Method(s): RTPSSTPSS
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -2272.79251031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2376 -0.7106 8.9951 13.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9592 -65.8835 -9.3202 8.0912 -17.1056 9.9106

JOB |

Energies

Energy Value Units
SCF Done: -2272.79251031 Eh
Zero-point correction 0.132778 Eh
Thermal correction to Energy 0.147517 Eh
Thermal correction to Enthalpy 0.148462 Eh
Thermal correction to Gibbs Free Energy 0.090753 Eh
Sum of electronic and zero-point Energies -2272.659732 Eh
Sum of electronic and thermal Energies -2272.644993 Eh
Sum of electronic and thermal Enthalpies -2272.644049 Eh
Sum of electronic and thermal Free Energies -2272.701757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2376 -0.7106 8.9951 13.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9592 -65.8835 -9.3202 8.0912 -17.1056 9.9106

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