GENERAL INFO

Title: 000125915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 3 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: -711.199611413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5428 -2.6028 0.6763 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0226 -100.2998 -100.3233 13.2865 -1.5023 0.7401

JOB |

Energies

Energy Value Units
SCF Done: -711.199621815 Eh
Zero-point correction 0.180513 Eh
Thermal correction to Energy 0.195815 Eh
Thermal correction to Enthalpy 0.196759 Eh
Thermal correction to Gibbs Free Energy 0.133632 Eh
Sum of electronic and zero-point Energies -711.019109 Eh
Sum of electronic and thermal Energies -711.003807 Eh
Sum of electronic and thermal Enthalpies -711.002863 Eh
Sum of electronic and thermal Free Energies -711.065990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6567 1.9624 1.6699 3.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0719 -97.4785 -102.1735 10.7432 11.8731 -0.8173

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