GENERAL INFO

Title: /vacuum/complexes piridinaznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 8 N 2 Zn 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -531.425615770 Eh
Zero-point correction 0.130886 Eh
Thermal correction to Energy 0.139595 Eh
Thermal correction to Enthalpy 0.140539 Eh
Thermal correction to Gibbs Free Energy 0.095257 Eh
Sum of electronic and zero-point Energies -531.294730 Eh
Sum of electronic and thermal Energies -531.286021 Eh
Sum of electronic and thermal Enthalpies -531.285077 Eh
Sum of electronic and thermal Free Energies -531.330359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -7.3444 0.0000 7.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6868 30.5869 -50.0638 0.0314 0.0000 0.0000

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