GENERAL INFO

Title: 000021680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 3 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: -563.323599912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7097 0.0006 -1.3107 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2630 -105.7233 -134.7646 0.0090 7.0809 0.0016

JOB |

Energies

Energy Value Units
SCF Done: -563.323601942 Eh
Zero-point correction 0.114121 Eh
Thermal correction to Energy 0.129507 Eh
Thermal correction to Enthalpy 0.130451 Eh
Thermal correction to Gibbs Free Energy 0.067142 Eh
Sum of electronic and zero-point Energies -563.209481 Eh
Sum of electronic and thermal Energies -563.194095 Eh
Sum of electronic and thermal Enthalpies -563.193151 Eh
Sum of electronic and thermal Free Energies -563.256460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7013 -0.0016 1.3280 3.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7212 -105.7232 -134.8708 -0.0107 7.3145 -0.0015

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