GENERAL INFO

Title: 000117422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89550
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: -558.795726656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3787 -0.7909 1.1492 7.5094

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5898 -84.8690 -83.1851 1.6117 0.5236 -0.3362

JOB |

Energies

Energy Value Units
SCF Done: -558.795709441 Eh
Zero-point correction 0.143953 Eh
Thermal correction to Energy 0.156215 Eh
Thermal correction to Enthalpy 0.157159 Eh
Thermal correction to Gibbs Free Energy 0.101907 Eh
Sum of electronic and zero-point Energies -558.651757 Eh
Sum of electronic and thermal Energies -558.639494 Eh
Sum of electronic and thermal Enthalpies -558.638550 Eh
Sum of electronic and thermal Free Energies -558.693802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1326 1.9608 1.2926 7.5093

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7708 -84.3033 -83.1407 -4.3491 -3.2011 0.5490

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