GENERAL INFO

Title: 000065347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -638.842448667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3751 1.4091 5.2248 5.5835

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9153 -91.3347 -98.0367 -1.7684 1.7615 3.8231

JOB |

Energies

Energy Value Units
SCF Done: -638.842436485 Eh
Zero-point correction 0.155589 Eh
Thermal correction to Energy 0.169201 Eh
Thermal correction to Enthalpy 0.170145 Eh
Thermal correction to Gibbs Free Energy 0.110967 Eh
Sum of electronic and zero-point Energies -638.686848 Eh
Sum of electronic and thermal Energies -638.673236 Eh
Sum of electronic and thermal Enthalpies -638.672292 Eh
Sum of electronic and thermal Free Energies -638.731469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8057 4.5261 -3.1679 5.5831

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9773 -85.4473 -98.8993 -5.8489 3.8585 1.3828

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