GENERAL INFO

Title: 000082188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 1 N 1 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: -486.292366689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9257 -2.2887 0.0009 5.4315

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8221 -73.7648 -79.5261 0.6256 0.0034 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -486.292411925 Eh
Zero-point correction 0.116850 Eh
Thermal correction to Energy 0.127143 Eh
Thermal correction to Enthalpy 0.128087 Eh
Thermal correction to Gibbs Free Energy 0.078842 Eh
Sum of electronic and zero-point Energies -486.175562 Eh
Sum of electronic and thermal Energies -486.165269 Eh
Sum of electronic and thermal Enthalpies -486.164325 Eh
Sum of electronic and thermal Free Energies -486.213570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5734 4.0908 -0.0009 5.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0600 -72.4665 -79.5259 8.2246 -0.0040 0.0017

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