GENERAL INFO

Title: 000189178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 I 2 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -985.240177670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0767 0.0483 1.6472 8.2431

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3383 -85.5230 -113.4572 -0.1851 -11.1076 -0.5353

JOB |

Energies

Energy Value Units
SCF Done: -985.240178125 Eh
Zero-point correction 0.084521 Eh
Thermal correction to Energy 0.099829 Eh
Thermal correction to Enthalpy 0.100773 Eh
Thermal correction to Gibbs Free Energy 0.037876 Eh
Sum of electronic and zero-point Energies -985.155658 Eh
Sum of electronic and thermal Energies -985.140349 Eh
Sum of electronic and thermal Enthalpies -985.139405 Eh
Sum of electronic and thermal Free Energies -985.202302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0046 -4.3578 1.7380 4.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5130 -87.5130 -113.8571 -0.0039 -0.0204 11.9298

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