GENERAL INFO

Title: 000183252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 I 1 N 2 O 5
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: -841.878779988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3856 3.0472 -0.2309 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7447 -110.4372 -114.9639 0.1293 7.5369 0.6303

JOB |

Energies

Energy Value Units
SCF Done: -841.878740098 Eh
Zero-point correction 0.131712 Eh
Thermal correction to Energy 0.148182 Eh
Thermal correction to Enthalpy 0.149126 Eh
Thermal correction to Gibbs Free Energy 0.084222 Eh
Sum of electronic and zero-point Energies -841.747028 Eh
Sum of electronic and thermal Energies -841.730558 Eh
Sum of electronic and thermal Enthalpies -841.729614 Eh
Sum of electronic and thermal Free Energies -841.794518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3629 -3.8938 0.2322 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4631 -119.7298 -115.2846 -2.9765 -6.3828 -3.2231

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