GENERAL INFO

Title: 000048922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 I 3 N 2 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: -789.698550636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5963 0.0208 -5.9230 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0571 -133.1075 -153.4356 0.0230 23.7032 -0.0411

JOB |

Energies

Energy Value Units
SCF Done: -789.698461688 Eh
Zero-point correction 0.130290 Eh
Thermal correction to Energy 0.148887 Eh
Thermal correction to Enthalpy 0.149831 Eh
Thermal correction to Gibbs Free Energy 0.077732 Eh
Sum of electronic and zero-point Energies -789.568172 Eh
Sum of electronic and thermal Energies -789.549575 Eh
Sum of electronic and thermal Enthalpies -789.548630 Eh
Sum of electronic and thermal Free Energies -789.620730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0173 2.5901 -5.5607 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1013 -125.6058 -163.3395 -0.1232 0.2083 -18.3115

Report data Creative Commons License
This HTML file Creative Commons License