GENERAL INFO

Title: /vacuum/complexes imidazolyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 14 N 2 O 5 Y 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -645.941733789 Eh
Zero-point correction 0.197637 Eh
Thermal correction to Energy 0.217029 Eh
Thermal correction to Enthalpy 0.217973 Eh
Thermal correction to Gibbs Free Energy 0.148396 Eh
Sum of electronic and zero-point Energies -645.744097 Eh
Sum of electronic and thermal Energies -645.724705 Eh
Sum of electronic and thermal Enthalpies -645.723761 Eh
Sum of electronic and thermal Free Energies -645.793338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7935 1.0780 0.0007 4.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
17.6351 -23.0037 -31.6568 -4.2123 -0.0013 0.0008

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