GENERAL INFO

Title: 000192981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 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: -523.239691820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6409 0.0000 0.0000 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1078 -91.5218 -84.0417 -0.0001 0.0010 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -523.239691820 Eh
Zero-point correction 0.102065 Eh
Thermal correction to Energy 0.111765 Eh
Thermal correction to Enthalpy 0.112709 Eh
Thermal correction to Gibbs Free Energy 0.064923 Eh
Sum of electronic and zero-point Energies -523.137627 Eh
Sum of electronic and thermal Energies -523.127927 Eh
Sum of electronic and thermal Enthalpies -523.126983 Eh
Sum of electronic and thermal Free Energies -523.174769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6409 0.0000 0.0000 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0364 -91.5218 -84.0417 0.0000 0.0011 0.0000

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