GENERAL INFO

Title: /vacuum/complexes h2oznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 5 N 1 O 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -359.465857466 Eh
Zero-point correction 0.063654 Eh
Thermal correction to Energy 0.069886 Eh
Thermal correction to Enthalpy 0.070830 Eh
Thermal correction to Gibbs Free Energy 0.032948 Eh
Sum of electronic and zero-point Energies -359.402203 Eh
Sum of electronic and thermal Energies -359.395972 Eh
Sum of electronic and thermal Enthalpies -359.395027 Eh
Sum of electronic and thermal Free Energies -359.432910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7463 -0.0042 0.0056 0.7463

Quadrupole moment

XX YY ZZ XY XZ YZ
14.9362 -16.0928 -20.2863 -0.0014 0.0169 0.0000

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