GENERAL INFO

Title: 000196457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 I 1 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: -974.420052099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4897 -0.5132 -1.6212 8.6583

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0760 -75.5758 -93.9687 -1.7604 -11.2047 0.0989

JOB |

Energies

Energy Value Units
SCF Done: -974.420049898 Eh
Zero-point correction 0.095368 Eh
Thermal correction to Energy 0.108865 Eh
Thermal correction to Enthalpy 0.109809 Eh
Thermal correction to Gibbs Free Energy 0.052522 Eh
Sum of electronic and zero-point Energies -974.324682 Eh
Sum of electronic and thermal Energies -974.311185 Eh
Sum of electronic and thermal Enthalpies -974.310241 Eh
Sum of electronic and thermal Free Energies -974.367527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8600 6.3170 1.7184 7.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8483 -68.9747 -94.3784 -3.7710 11.0258 -3.1384

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