GENERAL INFO

Title: /vacuum/complexes oznnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 N 1 O 1 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -358.880691531 Eh
Zero-point correction 0.041109 Eh
Thermal correction to Energy 0.045985 Eh
Thermal correction to Enthalpy 0.046929 Eh
Thermal correction to Gibbs Free Energy 0.013811 Eh
Sum of electronic and zero-point Energies -358.839583 Eh
Sum of electronic and thermal Energies -358.834707 Eh
Sum of electronic and thermal Enthalpies -358.833763 Eh
Sum of electronic and thermal Free Energies -358.866881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0031 -11.3518 0.0000 11.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4865 -27.3611 -25.4889 0.0036 0.0000 0.0000

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