GENERAL INFO

Title: 000133099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 I 1 N 1 O 4
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: -715.159361914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 -0.4504 -0.8640 2.1491

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1591 -102.7929 -99.3663 10.4706 -1.9692 -1.4894

JOB |

Energies

Energy Value Units
SCF Done: -715.159378481 Eh
Zero-point correction 0.181050 Eh
Thermal correction to Energy 0.196771 Eh
Thermal correction to Enthalpy 0.197715 Eh
Thermal correction to Gibbs Free Energy 0.135895 Eh
Sum of electronic and zero-point Energies -714.978329 Eh
Sum of electronic and thermal Energies -714.962608 Eh
Sum of electronic and thermal Enthalpies -714.961664 Eh
Sum of electronic and thermal Free Energies -715.023483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7261 -0.9685 0.8369 2.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6773 -110.0510 -99.8240 2.2112 1.7236 -0.5264

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