GENERAL INFO

Title: /vacuum/complexes nhcsnme3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15965
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: -349.150927248 Eh
Zero-point correction 0.183681 Eh
Thermal correction to Energy 0.197048 Eh
Thermal correction to Enthalpy 0.197993 Eh
Thermal correction to Gibbs Free Energy 0.140855 Eh
Sum of electronic and zero-point Energies -348.967246 Eh
Sum of electronic and thermal Energies -348.953879 Eh
Sum of electronic and thermal Enthalpies -348.952935 Eh
Sum of electronic and thermal Free Energies -349.010072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2085 -0.1668 0.0002 5.2111

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.0369 -48.0805 -63.5476 0.5725 -0.0012 -0.0026

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