GENERAL INFO

Title: /vacuum/complexes cnznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -376.304207609 Eh
Zero-point correction 0.047296 Eh
Thermal correction to Energy 0.053220 Eh
Thermal correction to Enthalpy 0.054164 Eh
Thermal correction to Gibbs Free Energy 0.018102 Eh
Sum of electronic and zero-point Energies -376.256911 Eh
Sum of electronic and thermal Energies -376.250988 Eh
Sum of electronic and thermal Enthalpies -376.250043 Eh
Sum of electronic and thermal Free Energies -376.286106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 10.8642 0.0000 10.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.1774 -17.6362 -26.1778 -0.0119 0.0000 0.0000

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