GENERAL INFO

Title: /vacuum/complexes cnyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -512.933326412 Eh
Zero-point correction 0.129132 Eh
Thermal correction to Energy 0.147940 Eh
Thermal correction to Enthalpy 0.148884 Eh
Thermal correction to Gibbs Free Energy 0.079687 Eh
Sum of electronic and zero-point Energies -512.804194 Eh
Sum of electronic and thermal Energies -512.785387 Eh
Sum of electronic and thermal Enthalpies -512.784442 Eh
Sum of electronic and thermal Free Energies -512.853639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1102 -0.0182 -0.0059 10.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6215 -20.6244 -23.5294 -0.0627 -0.0396 -0.4983

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