GENERAL INFO

Title: 000015532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 I 1 N 2 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: -614.289200575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3005 5.8922 -0.0003 5.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0782 -81.4030 -88.0673 1.7793 0.0006 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -614.289210028 Eh
Zero-point correction 0.090960 Eh
Thermal correction to Energy 0.101728 Eh
Thermal correction to Enthalpy 0.102672 Eh
Thermal correction to Gibbs Free Energy 0.052354 Eh
Sum of electronic and zero-point Energies -614.198250 Eh
Sum of electronic and thermal Energies -614.187482 Eh
Sum of electronic and thermal Enthalpies -614.186538 Eh
Sum of electronic and thermal Free Energies -614.236856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8998 0.0197 -0.0003 5.8998

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8069 -112.8316 -88.0675 -2.4474 0.0014 -0.0006

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