GENERAL INFO

Title: 000100794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 N 2 O 4
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: -690.679185435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4003 7.9153 -0.0378 9.0562

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0694 -95.3823 -95.6890 -1.4944 0.1897 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -690.679061976 Eh
Zero-point correction 0.118801 Eh
Thermal correction to Energy 0.130224 Eh
Thermal correction to Enthalpy 0.131168 Eh
Thermal correction to Gibbs Free Energy 0.079693 Eh
Sum of electronic and zero-point Energies -690.560261 Eh
Sum of electronic and thermal Energies -690.548838 Eh
Sum of electronic and thermal Enthalpies -690.547894 Eh
Sum of electronic and thermal Free Energies -690.599368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7387 6.0499 0.0467 9.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4118 -92.9777 -95.6889 7.5717 0.1203 0.1822

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