GENERAL INFO

Title: 000135473
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 I 1 N 1 O 2
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: -600.544661390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8421 2.8564 -0.5356 3.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0505 -88.6895 -99.4460 -11.6400 1.6913 3.4268

JOB |

Energies

Energy Value Units
SCF Done: -600.544580923 Eh
Zero-point correction 0.135485 Eh
Thermal correction to Energy 0.147125 Eh
Thermal correction to Enthalpy 0.148069 Eh
Thermal correction to Gibbs Free Energy 0.095415 Eh
Sum of electronic and zero-point Energies -600.409096 Eh
Sum of electronic and thermal Energies -600.397456 Eh
Sum of electronic and thermal Enthalpies -600.396512 Eh
Sum of electronic and thermal Free Energies -600.449165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9094 -2.8342 -0.5429 3.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5029 -75.6869 -99.4790 -11.2978 -4.0733 -1.8723

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