GENERAL INFO

Title: 000134022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68011
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 8 I 1 N 1 O 5
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: -865.206532824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2261 1.7350 -1.1755 2.1079

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8896 -118.2867 -128.0582 -15.0968 8.0875 -11.3251

JOB |

Energies

Energy Value Units
SCF Done: -865.206515745 Eh
Zero-point correction 0.174030 Eh
Thermal correction to Energy 0.190801 Eh
Thermal correction to Enthalpy 0.191746 Eh
Thermal correction to Gibbs Free Energy 0.125211 Eh
Sum of electronic and zero-point Energies -865.032485 Eh
Sum of electronic and thermal Energies -865.015714 Eh
Sum of electronic and thermal Enthalpies -865.014770 Eh
Sum of electronic and thermal Free Energies -865.081305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2926 2.0864 -0.0237 2.1069

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3249 -98.7453 -135.5472 -20.7282 0.0097 -0.5051

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