GENERAL INFO

Title: 000193806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 I 1 N 3 O 2
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: -558.886054605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5372 1.5762 0.3641 6.7344

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2369 -79.3980 -84.3060 -1.3187 -3.0530 -1.6036

JOB |

Energies

Energy Value Units
SCF Done: -558.886046357 Eh
Zero-point correction 0.145772 Eh
Thermal correction to Energy 0.157915 Eh
Thermal correction to Enthalpy 0.158859 Eh
Thermal correction to Gibbs Free Energy 0.104785 Eh
Sum of electronic and zero-point Energies -558.740274 Eh
Sum of electronic and thermal Energies -558.728132 Eh
Sum of electronic and thermal Enthalpies -558.727187 Eh
Sum of electronic and thermal Free Energies -558.781261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5990 -1.2564 -0.4724 6.7341

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5251 -81.2519 -84.1290 -3.3181 -3.2484 0.5638

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