GENERAL INFO

Title: 000125369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 I 1 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -541.911510037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2676 1.5445 -0.1323 2.0025

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3093 -79.7716 -78.8720 2.3983 3.3737 2.7416

JOB |

Energies

Energy Value Units
SCF Done: -541.911440347 Eh
Zero-point correction 0.149145 Eh
Thermal correction to Energy 0.161906 Eh
Thermal correction to Enthalpy 0.162850 Eh
Thermal correction to Gibbs Free Energy 0.106170 Eh
Sum of electronic and zero-point Energies -541.762295 Eh
Sum of electronic and thermal Energies -541.749534 Eh
Sum of electronic and thermal Enthalpies -541.748590 Eh
Sum of electronic and thermal Free Energies -541.805270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4100 -1.8844 -0.5382 2.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0865 -84.6782 -78.9583 3.2547 -3.5080 -2.3498

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