GENERAL INFO

Title: 000121940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 I 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -999.933299836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6619 2.4118 1.0749 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9853 -111.4874 -105.2993 1.9829 8.5585 -1.9075

JOB |

Energies

Energy Value Units
SCF Done: -999.933350412 Eh
Zero-point correction 0.172616 Eh
Thermal correction to Energy 0.187328 Eh
Thermal correction to Enthalpy 0.188272 Eh
Thermal correction to Gibbs Free Energy 0.128696 Eh
Sum of electronic and zero-point Energies -999.760734 Eh
Sum of electronic and thermal Energies -999.746023 Eh
Sum of electronic and thermal Enthalpies -999.745079 Eh
Sum of electronic and thermal Free Energies -999.804655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3888 2.8662 0.8262 4.5146

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1428 -113.3308 -104.3381 -1.9913 7.3870 -2.6458

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