GENERAL INFO

Title: 000135461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 I 1 N 1 O 3
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: -640.019927884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 1.2970 -0.5519 1.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9390 -93.8735 -96.3301 -2.2266 -6.2350 3.2286

JOB |

Energies

Energy Value Units
SCF Done: -640.019860389 Eh
Zero-point correction 0.177211 Eh
Thermal correction to Energy 0.191895 Eh
Thermal correction to Enthalpy 0.192839 Eh
Thermal correction to Gibbs Free Energy 0.132753 Eh
Sum of electronic and zero-point Energies -639.842650 Eh
Sum of electronic and thermal Energies -639.827966 Eh
Sum of electronic and thermal Enthalpies -639.827022 Eh
Sum of electronic and thermal Free Energies -639.887108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3481 -0.8316 0.3347 1.6190

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0313 -93.7590 -95.4534 4.8073 3.7471 6.3675

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