GENERAL INFO

Title: 000046386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 I 1 N 2 O 1
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: -465.314014071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1334 -1.5932 -0.0005 4.4298

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8705 -75.0836 -82.1191 -2.2635 0.0020 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -465.314155587 Eh
Zero-point correction 0.108951 Eh
Thermal correction to Energy 0.118172 Eh
Thermal correction to Enthalpy 0.119116 Eh
Thermal correction to Gibbs Free Energy 0.072974 Eh
Sum of electronic and zero-point Energies -465.205204 Eh
Sum of electronic and thermal Energies -465.195984 Eh
Sum of electronic and thermal Enthalpies -465.195039 Eh
Sum of electronic and thermal Free Energies -465.241182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3067 1.0359 -0.0005 4.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5149 -73.9693 -82.1189 -2.0359 -0.0030 0.0000

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