GENERAL INFO

Title: /vacuum/complexes nme3yh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 19 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: -594.167765018 Eh
Zero-point correction 0.247335 Eh
Thermal correction to Energy 0.268525 Eh
Thermal correction to Enthalpy 0.269469 Eh
Thermal correction to Gibbs Free Energy 0.197500 Eh
Sum of electronic and zero-point Energies -593.920430 Eh
Sum of electronic and thermal Energies -593.899240 Eh
Sum of electronic and thermal Enthalpies -593.898296 Eh
Sum of electronic and thermal Free Energies -593.970265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9262 0.0139 0.0073 5.9262

Quadrupole moment

XX YY ZZ XY XZ YZ
-12.0191 -23.2783 -26.0460 -1.0977 0.1839 -0.3353

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