GENERAL INFO

Title: 000227763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H3I2NO3
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: -532.973356725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0267 -1.6106 -0.0014 6.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7172 -88.0985 -98.8500 7.4367 -0.0063 -0.0091

JOB |

Energies

Energy Value Units
SCF Done: -532.973357494 Eh
Zero-point correction 0.081870 Eh
Thermal correction to Energy 0.092629 Eh
Thermal correction to Enthalpy 0.093574 Eh
Thermal correction to Gibbs Free Energy 0.041706 Eh
Sum of electronic and zero-point Energies -532.891488 Eh
Sum of electronic and thermal Energies -532.880728 Eh
Sum of electronic and thermal Enthalpies -532.879784 Eh
Sum of electronic and thermal Free Energies -532.931652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5680 6.0379 0.0014 6.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2313 -96.5449 -98.8500 8.0011 -0.0087 -0.0048

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