GENERAL INFO

Title: /vacuum/complexes imidazolznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 N 3 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -509.366421334 Eh
Zero-point correction 0.113630 Eh
Thermal correction to Energy 0.121619 Eh
Thermal correction to Enthalpy 0.122563 Eh
Thermal correction to Gibbs Free Energy 0.078879 Eh
Sum of electronic and zero-point Energies -509.252792 Eh
Sum of electronic and thermal Energies -509.244803 Eh
Sum of electronic and thermal Enthalpies -509.243859 Eh
Sum of electronic and thermal Free Energies -509.287542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9657 -1.2060 0.0003 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
31.9217 -30.2000 -44.2626 -3.7343 0.0002 0.0001

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