GENERAL INFO

Title: 000011043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 I 1 N 1 O 4 S 1
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: -1110.57745520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7220 0.5944 1.2737 2.2228

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0632 -97.9635 -118.7532 13.2110 8.8929 1.1635

JOB |

Energies

Energy Value Units
SCF Done: -1110.57739512 Eh
Zero-point correction 0.135708 Eh
Thermal correction to Energy 0.150962 Eh
Thermal correction to Enthalpy 0.151906 Eh
Thermal correction to Gibbs Free Energy 0.091576 Eh
Sum of electronic and zero-point Energies -1110.441687 Eh
Sum of electronic and thermal Energies -1110.426433 Eh
Sum of electronic and thermal Enthalpies -1110.425489 Eh
Sum of electronic and thermal Free Energies -1110.485820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6426 1.6703 1.3183 2.2227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4224 -122.0304 -119.3762 10.3346 7.6363 -5.7547

Report data Creative Commons License
This HTML file Creative Commons License