GENERAL INFO

Title: /vacuum/complexes imidazolk
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 N 2 K 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: -254.418757328 Eh
Zero-point correction 0.072490 Eh
Thermal correction to Energy 0.078352 Eh
Thermal correction to Enthalpy 0.079296 Eh
Thermal correction to Gibbs Free Energy 0.041184 Eh
Sum of electronic and zero-point Energies -254.346267 Eh
Sum of electronic and thermal Energies -254.340405 Eh
Sum of electronic and thermal Enthalpies -254.339461 Eh
Sum of electronic and thermal Free Energies -254.377573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4961 -1.1214 -0.0145 6.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
9.3373 -30.2292 -40.4900 -3.0283 -0.0073 0.0030

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