GENERAL INFO

Title: /vacuum/complexes imidazolagnhc
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 8 N 4 Ag 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: -599.322615562 Eh
Zero-point correction 0.147839 Eh
Thermal correction to Energy 0.158477 Eh
Thermal correction to Enthalpy 0.159421 Eh
Thermal correction to Gibbs Free Energy 0.107606 Eh
Sum of electronic and zero-point Energies -599.174777 Eh
Sum of electronic and thermal Energies -599.164139 Eh
Sum of electronic and thermal Enthalpies -599.163194 Eh
Sum of electronic and thermal Free Energies -599.215009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2617 -0.8425 -0.8967 1.2580

Quadrupole moment

XX YY ZZ XY XZ YZ
5.4028 -65.9551 -68.8845 -3.8193 -4.0564 -1.9615

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