GENERAL INFO

Title: 000122768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 I 1 N 3 O 2
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: -558.882900168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2257 -1.4342 0.3041 6.3960

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8191 -79.8050 -85.3571 1.4128 -1.7864 2.6722

JOB |

Energies

Energy Value Units
SCF Done: -558.882916416 Eh
Zero-point correction 0.145621 Eh
Thermal correction to Energy 0.157792 Eh
Thermal correction to Enthalpy 0.158736 Eh
Thermal correction to Gibbs Free Energy 0.104553 Eh
Sum of electronic and zero-point Energies -558.737295 Eh
Sum of electronic and thermal Energies -558.725124 Eh
Sum of electronic and thermal Enthalpies -558.724180 Eh
Sum of electronic and thermal Free Energies -558.778364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4479 -3.2188 -0.9322 6.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1287 -82.7040 -86.0195 -0.3546 -0.3322 -3.6029

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