GENERAL INFO

Title: 000096621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 2 O 6
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: -920.738746800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2488 -0.2705 -0.3595 3.2798

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0194 -115.4696 -119.6945 11.5804 -0.0999 6.4327

JOB |

Energies

Energy Value Units
SCF Done: -920.738834843 Eh
Zero-point correction 0.208456 Eh
Thermal correction to Energy 0.225764 Eh
Thermal correction to Enthalpy 0.226708 Eh
Thermal correction to Gibbs Free Energy 0.161692 Eh
Sum of electronic and zero-point Energies -920.530379 Eh
Sum of electronic and thermal Energies -920.513071 Eh
Sum of electronic and thermal Enthalpies -920.512127 Eh
Sum of electronic and thermal Free Energies -920.577143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5153 -2.0259 0.5698 3.2795

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6537 -119.2556 -114.5846 5.8673 -1.1313 -6.7732

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