GENERAL INFO

Title: /vacuum/complexes nh2znch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 5 N 1 Zn 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -323.026309329 Eh
Zero-point correction 0.059879 Eh
Thermal correction to Energy 0.064999 Eh
Thermal correction to Enthalpy 0.065943 Eh
Thermal correction to Gibbs Free Energy 0.032445 Eh
Sum of electronic and zero-point Energies -322.966431 Eh
Sum of electronic and thermal Energies -322.961311 Eh
Sum of electronic and thermal Enthalpies -322.960366 Eh
Sum of electronic and thermal Free Energies -322.993864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2742 0.0004 -0.8929 0.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4448 -25.2810 -29.5758 0.0011 2.4435 -0.0002

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