GENERAL INFO

Title: /vacuum/complexes imidazolznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 7 N 2 Zn 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -493.096056584 Eh
Zero-point correction 0.109957 Eh
Thermal correction to Energy 0.118095 Eh
Thermal correction to Enthalpy 0.119039 Eh
Thermal correction to Gibbs Free Energy 0.074120 Eh
Sum of electronic and zero-point Energies -492.986100 Eh
Sum of electronic and thermal Energies -492.977961 Eh
Sum of electronic and thermal Enthalpies -492.977017 Eh
Sum of electronic and thermal Free Energies -493.021936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4134 -1.2626 -0.0003 4.5905

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.4268 -36.4056 -48.8281 -3.6644 -0.0055 -0.0006

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