GENERAL INFO

Title: 000069730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 1 N 2 O 4
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: -651.318809200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0455 -4.8915 0.0004 5.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7847 -86.7530 -86.6307 4.7410 -0.0077 -0.0085

JOB |

Energies

Energy Value Units
SCF Done: -651.318819020 Eh
Zero-point correction 0.090307 Eh
Thermal correction to Energy 0.100778 Eh
Thermal correction to Enthalpy 0.101722 Eh
Thermal correction to Gibbs Free Energy 0.051530 Eh
Sum of electronic and zero-point Energies -651.228512 Eh
Sum of electronic and thermal Energies -651.218041 Eh
Sum of electronic and thermal Enthalpies -651.217097 Eh
Sum of electronic and thermal Free Energies -651.267289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7292 -4.1915 -0.0004 5.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5737 -94.6489 -86.6309 -4.5073 -0.0089 0.0037

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