GENERAL INFO

Title: 000017553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 1 N 1 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: -749.784363772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6860 3.3456 -0.7397 5.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2336 -102.3177 -100.5483 17.5904 1.1786 -2.2958

JOB |

Energies

Energy Value Units
SCF Done: -749.784417354 Eh
Zero-point correction 0.133898 Eh
Thermal correction to Energy 0.148284 Eh
Thermal correction to Enthalpy 0.149228 Eh
Thermal correction to Gibbs Free Energy 0.087750 Eh
Sum of electronic and zero-point Energies -749.650520 Eh
Sum of electronic and thermal Energies -749.636134 Eh
Sum of electronic and thermal Enthalpies -749.635189 Eh
Sum of electronic and thermal Free Energies -749.696667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1724 -5.5457 1.2540 5.8053

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1207 -125.4299 -99.9929 6.0779 1.2781 0.7498

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