GENERAL INFO

Title: 000032025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 1 N 3 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: -859.099403576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9135 -0.9587 1.3003 4.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7925 -127.7946 -107.9087 -0.8138 -2.8631 0.1055

JOB |

Energies

Energy Value Units
SCF Done: -859.099443439 Eh
Zero-point correction 0.145250 Eh
Thermal correction to Energy 0.160640 Eh
Thermal correction to Enthalpy 0.161585 Eh
Thermal correction to Gibbs Free Energy 0.098139 Eh
Sum of electronic and zero-point Energies -858.954193 Eh
Sum of electronic and thermal Energies -858.938803 Eh
Sum of electronic and thermal Enthalpies -858.937859 Eh
Sum of electronic and thermal Free Energies -859.001304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6767 -1.2339 1.7000 4.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5265 -127.5933 -106.9629 -2.3849 1.6325 -1.7896

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