GENERAL INFO

Title: /vacuum/complexes piridinayh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 15 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: -667.999481115 Eh
Zero-point correction 0.215055 Eh
Thermal correction to Energy 0.235108 Eh
Thermal correction to Enthalpy 0.236052 Eh
Thermal correction to Gibbs Free Energy 0.165608 Eh
Sum of electronic and zero-point Energies -667.784426 Eh
Sum of electronic and thermal Energies -667.764373 Eh
Sum of electronic and thermal Enthalpies -667.763429 Eh
Sum of electronic and thermal Free Energies -667.833873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7511 -0.0015 0.0004 7.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
15.8275 -27.8662 -37.3368 -0.0008 -0.0017 -0.0031

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