GENERAL INFO

Title: 000124175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 I 1 N 3 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: -901.838785970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7201 -4.3862 2.8197 8.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.5686 -109.6611 -121.6626 2.1714 -10.8527 -5.7313

JOB |

Energies

Energy Value Units
SCF Done: -901.838701332 Eh
Zero-point correction 0.229169 Eh
Thermal correction to Energy 0.246463 Eh
Thermal correction to Enthalpy 0.247408 Eh
Thermal correction to Gibbs Free Energy 0.180606 Eh
Sum of electronic and zero-point Energies -901.609532 Eh
Sum of electronic and thermal Energies -901.592238 Eh
Sum of electronic and thermal Enthalpies -901.591294 Eh
Sum of electronic and thermal Free Energies -901.658095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9307 6.3715 2.7302 8.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1652 -112.2029 -122.0994 -28.1326 4.8907 9.6913

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