GENERAL INFO

Title: 000145468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -599.484913885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4645 2.2275 -0.1745 2.6715

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8013 -86.1502 -89.1720 -8.5327 1.0758 -0.1664

JOB |

Energies

Energy Value Units
SCF Done: -599.484905125 Eh
Zero-point correction 0.126454 Eh
Thermal correction to Energy 0.138428 Eh
Thermal correction to Enthalpy 0.139372 Eh
Thermal correction to Gibbs Free Energy 0.084382 Eh
Sum of electronic and zero-point Energies -599.358452 Eh
Sum of electronic and thermal Energies -599.346477 Eh
Sum of electronic and thermal Enthalpies -599.345533 Eh
Sum of electronic and thermal Free Energies -599.400523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6255 -2.1194 0.0143 2.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2118 -88.0260 -89.1740 7.0740 0.0431 -0.0350

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