GENERAL INFO

Title: 000075291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 I 3 N 2 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: -715.773514282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0475 -2.1999 5.2383 5.6817

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8802 -121.0451 -149.9799 -4.6036 -5.5370 7.2735

JOB |

Energies

Energy Value Units
SCF Done: -715.773548604 Eh
Zero-point correction 0.150107 Eh
Thermal correction to Energy 0.169323 Eh
Thermal correction to Enthalpy 0.170267 Eh
Thermal correction to Gibbs Free Energy 0.097230 Eh
Sum of electronic and zero-point Energies -715.623442 Eh
Sum of electronic and thermal Energies -715.604225 Eh
Sum of electronic and thermal Enthalpies -715.603281 Eh
Sum of electronic and thermal Free Energies -715.676319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2511 -2.1279 5.2627 5.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.9743 -122.4686 -149.6910 -4.3663 -7.5354 8.2205

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