GENERAL INFO

Title: 000160197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 I 1 N 1 O 4
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: -674.632017800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9177 0.0296 -3.0878 4.9884

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8466 -87.4901 -98.5393 0.0691 -4.4940 -0.0064

JOB |

Energies

Energy Value Units
SCF Done: -674.632047336 Eh
Zero-point correction 0.129770 Eh
Thermal correction to Energy 0.142110 Eh
Thermal correction to Enthalpy 0.143055 Eh
Thermal correction to Gibbs Free Energy 0.086142 Eh
Sum of electronic and zero-point Energies -674.502277 Eh
Sum of electronic and thermal Energies -674.489937 Eh
Sum of electronic and thermal Enthalpies -674.488993 Eh
Sum of electronic and thermal Free Energies -674.545905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6684 0.0797 3.3799 4.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1829 -87.4906 -97.1770 0.0900 2.8842 -0.0881

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