GENERAL INFO

Title: /vacuum/complexes nh3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 13 N 1 O 5 Y 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: 3 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -476.218229447 Eh
Zero-point correction 0.162606 Eh
Thermal correction to Energy 0.179907 Eh
Thermal correction to Enthalpy 0.180851 Eh
Thermal correction to Gibbs Free Energy 0.117187 Eh
Sum of electronic and zero-point Energies -476.055624 Eh
Sum of electronic and thermal Energies -476.038322 Eh
Sum of electronic and thermal Enthalpies -476.037378 Eh
Sum of electronic and thermal Free Energies -476.101043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0345 -0.0054 0.0130 0.0373

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.3353 -4.5779 -8.4928 0.0601 -0.0910 -0.1014

Report data Creative Commons License
This HTML file Creative Commons License