GENERAL INFO

Title: 000003687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 I 1 N 2 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: -845.599316569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4902 -1.7523 1.2294 5.8927

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9830 -120.8359 -119.0448 -4.9125 6.7821 1.8535

JOB |

Energies

Energy Value Units
SCF Done: -845.599195944 Eh
Zero-point correction 0.203971 Eh
Thermal correction to Energy 0.220830 Eh
Thermal correction to Enthalpy 0.221774 Eh
Thermal correction to Gibbs Free Energy 0.154312 Eh
Sum of electronic and zero-point Energies -845.395225 Eh
Sum of electronic and thermal Energies -845.378366 Eh
Sum of electronic and thermal Enthalpies -845.377421 Eh
Sum of electronic and thermal Free Energies -845.444884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4780 -0.9287 1.9615 5.8922

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7150 -122.3030 -120.0924 -4.6125 -8.3093 -3.6518

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