GENERAL INFO

Title: 000072210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 I 1 N 5 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: -857.457335257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5551 3.3363 0.5707 6.5050

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8565 -118.4849 -116.4526 21.0708 4.4988 -6.3639

JOB |

Energies

Energy Value Units
SCF Done: -857.457442049 Eh
Zero-point correction 0.176619 Eh
Thermal correction to Energy 0.191922 Eh
Thermal correction to Enthalpy 0.192866 Eh
Thermal correction to Gibbs Free Energy 0.130942 Eh
Sum of electronic and zero-point Energies -857.280823 Eh
Sum of electronic and thermal Energies -857.265520 Eh
Sum of electronic and thermal Enthalpies -857.264576 Eh
Sum of electronic and thermal Free Energies -857.326500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8878 -4.2682 0.4702 6.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9126 -129.7884 -115.9967 22.1361 -2.3923 7.4015

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