GENERAL INFO

Title: /vacuum/complexes nh2znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -339.442069210 Eh
Zero-point correction 0.064315 Eh
Thermal correction to Energy 0.069328 Eh
Thermal correction to Enthalpy 0.070272 Eh
Thermal correction to Gibbs Free Energy 0.036749 Eh
Sum of electronic and zero-point Energies -339.377754 Eh
Sum of electronic and thermal Energies -339.372741 Eh
Sum of electronic and thermal Enthalpies -339.371797 Eh
Sum of electronic and thermal Free Energies -339.405320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7210 0.0000 -0.8801 5.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.7533 -20.3623 -24.6737 0.0000 -3.0553 0.0000

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