GENERAL INFO

Title: 000071647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 I 2 N 1 O 5
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: -721.447998793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 7.2216 0.8003 7.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8565 -107.6383 -113.2266 0.0009 0.0010 0.9676

JOB |

Energies

Energy Value Units
SCF Done: -721.447979609 Eh
Zero-point correction 0.096886 Eh
Thermal correction to Energy 0.111475 Eh
Thermal correction to Enthalpy 0.112419 Eh
Thermal correction to Gibbs Free Energy 0.051278 Eh
Sum of electronic and zero-point Energies -721.351093 Eh
Sum of electronic and thermal Energies -721.336505 Eh
Sum of electronic and thermal Enthalpies -721.335560 Eh
Sum of electronic and thermal Free Energies -721.396701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 7.2657 -0.0084 7.2657

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8561 -92.8785 -113.3692 0.0003 0.0007 -0.0449

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