GENERAL INFO

Title: 000094806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 I 1 N 1 O 3
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: -561.418496893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1620 -2.7783 0.9174 6.8214

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0841 -78.1227 -84.3179 8.1714 -1.2068 -1.8711

JOB |

Energies

Energy Value Units
SCF Done: -561.418509593 Eh
Zero-point correction 0.121159 Eh
Thermal correction to Energy 0.132493 Eh
Thermal correction to Enthalpy 0.133437 Eh
Thermal correction to Gibbs Free Energy 0.081687 Eh
Sum of electronic and zero-point Energies -561.297351 Eh
Sum of electronic and thermal Energies -561.286016 Eh
Sum of electronic and thermal Enthalpies -561.285072 Eh
Sum of electronic and thermal Free Energies -561.336823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8922 5.6017 -0.0028 6.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2610 -67.4168 -84.7745 6.0128 0.0180 0.0186

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