GENERAL INFO

Title: 000006272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3772
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: -640.025713014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2114 0.0266 0.8903 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7021 -93.5593 -97.7506 3.1719 -3.2023 2.5674

JOB |

Energies

Energy Value Units
SCF Done: -640.025691622 Eh
Zero-point correction 0.177740 Eh
Thermal correction to Energy 0.192100 Eh
Thermal correction to Enthalpy 0.193044 Eh
Thermal correction to Gibbs Free Energy 0.133175 Eh
Sum of electronic and zero-point Energies -639.847952 Eh
Sum of electronic and thermal Energies -639.833592 Eh
Sum of electronic and thermal Enthalpies -639.832648 Eh
Sum of electronic and thermal Free Energies -639.892517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1462 -0.7444 0.7233 2.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9108 -96.9262 -96.8556 0.3332 1.4258 -3.6207

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