GENERAL INFO

Title: 000206941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20I3N3O5
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: -1232.97708281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5718 -0.0761 -3.2885 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.7898 -236.5488 -200.4451 2.3639 -17.7149 -8.0474

JOB |

Energies

Energy Value Units
SCF Done: -1232.97660310 Eh
Zero-point correction 0.349305 Eh
Thermal correction to Energy 0.381818 Eh
Thermal correction to Enthalpy 0.382762 Eh
Thermal correction to Gibbs Free Energy 0.277472 Eh
Sum of electronic and zero-point Energies -1232.627298 Eh
Sum of electronic and thermal Energies -1232.594785 Eh
Sum of electronic and thermal Enthalpies -1232.593841 Eh
Sum of electronic and thermal Free Energies -1232.699131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2424 -0.0554 3.5218 4.1755

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.9538 -235.3326 -198.1066 -2.0468 16.6980 -10.2233

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