GENERAL INFO

Title: 000096758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -600.534526010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2045 -0.0001 -0.0001 3.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8893 -102.0582 -96.3339 0.0007 -0.0011 -6.1364

JOB |

Energies

Energy Value Units
SCF Done: -600.534525738 Eh
Zero-point correction 0.134853 Eh
Thermal correction to Energy 0.146627 Eh
Thermal correction to Enthalpy 0.147571 Eh
Thermal correction to Gibbs Free Energy 0.094342 Eh
Sum of electronic and zero-point Energies -600.399672 Eh
Sum of electronic and thermal Energies -600.387899 Eh
Sum of electronic and thermal Enthalpies -600.386954 Eh
Sum of electronic and thermal Free Energies -600.440184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2044 -0.0004 0.0002 3.2044

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1778 -101.7606 -96.6314 -0.0038 0.0008 6.2667

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