GENERAL INFO

Title: 000235718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9IN2O5
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: -844.312644415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2752 -1.9173 0.5367 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6925 -106.1613 -110.5514 18.8726 7.7695 -5.2682

JOB |

Energies

Energy Value Units
SCF Done: -844.312600940 Eh
Zero-point correction 0.178289 Eh
Thermal correction to Energy 0.195396 Eh
Thermal correction to Enthalpy 0.196340 Eh
Thermal correction to Gibbs Free Energy 0.129053 Eh
Sum of electronic and zero-point Energies -844.134312 Eh
Sum of electronic and thermal Energies -844.117205 Eh
Sum of electronic and thermal Enthalpies -844.116261 Eh
Sum of electronic and thermal Free Energies -844.183548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4336 -4.4685 0.1856 5.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6837 -134.5800 -111.2706 13.8522 3.1649 -10.2662

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