GENERAL INFO

Title: /vacuum/complexes imidazolsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 13 N 2 Sn 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: -349.171300950 Eh
Zero-point correction 0.183050 Eh
Thermal correction to Energy 0.195535 Eh
Thermal correction to Enthalpy 0.196479 Eh
Thermal correction to Gibbs Free Energy 0.142407 Eh
Sum of electronic and zero-point Energies -348.988251 Eh
Sum of electronic and thermal Energies -348.975766 Eh
Sum of electronic and thermal Enthalpies -348.974822 Eh
Sum of electronic and thermal Free Energies -349.028894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0135 1.1859 -0.0018 5.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2029 -51.3139 -62.6577 4.1753 0.0524 -0.0046

Report data Creative Commons License
This HTML file Creative Commons License