GENERAL INFO

Title: 000078017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -714.025175952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4718 -0.4858 -0.1073 0.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7354 -105.7757 -103.2867 13.0488 0.3922 -1.0766

JOB |

Energies

Energy Value Units
SCF Done: -714.025134157 Eh
Zero-point correction 0.160552 Eh
Thermal correction to Energy 0.174578 Eh
Thermal correction to Enthalpy 0.175522 Eh
Thermal correction to Gibbs Free Energy 0.115907 Eh
Sum of electronic and zero-point Energies -713.864582 Eh
Sum of electronic and thermal Energies -713.850556 Eh
Sum of electronic and thermal Enthalpies -713.849612 Eh
Sum of electronic and thermal Free Energies -713.909227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3390 0.5956 0.0255 0.6858

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3728 -110.9044 -103.1741 -8.8856 0.0902 0.0430

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