GENERAL INFO

Title: 000158852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 I 1 N 2 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: -618.995397700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4225 2.8633 2.6924 5.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3775 -93.7403 -90.9114 12.6109 14.6970 -3.0827

JOB |

Energies

Energy Value Units
SCF Done: -618.995398228 Eh
Zero-point correction 0.168336 Eh
Thermal correction to Energy 0.182225 Eh
Thermal correction to Enthalpy 0.183169 Eh
Thermal correction to Gibbs Free Energy 0.122748 Eh
Sum of electronic and zero-point Energies -618.827062 Eh
Sum of electronic and thermal Energies -618.813173 Eh
Sum of electronic and thermal Enthalpies -618.812229 Eh
Sum of electronic and thermal Free Energies -618.872650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6545 1.7187 0.2747 5.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8102 -86.8804 -89.3846 -4.1202 -2.1785 -2.3863

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