GENERAL INFO

Title: 000209349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122957
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -712.426651106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3084 7.4264 0.4689 11.9171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9339 -101.9163 -102.8712 5.0477 6.1759 0.5025

JOB |

Energies

Energy Value Units
SCF Done: -712.426629148 Eh
Zero-point correction 0.203919 Eh
Thermal correction to Energy 0.219702 Eh
Thermal correction to Enthalpy 0.220646 Eh
Thermal correction to Gibbs Free Energy 0.156653 Eh
Sum of electronic and zero-point Energies -712.222710 Eh
Sum of electronic and thermal Energies -712.206927 Eh
Sum of electronic and thermal Enthalpies -712.205983 Eh
Sum of electronic and thermal Free Energies -712.269976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7135 -11.7901 0.2403 11.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8124 -104.1722 -101.6135 -15.1073 -4.7962 -3.0771

Report data Creative Commons License
This HTML file Creative Commons License