GENERAL INFO

Title: 000133192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68518
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 I 3 N 1 O 7 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: -1590.76605876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1436 3.2720 -0.3779 9.7188

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.4833 -211.6496 -201.3679 37.8807 26.1889 0.2333

JOB |

Energies

Energy Value Units
SCF Done: -1590.76602119 Eh
Zero-point correction 0.246408 Eh
Thermal correction to Energy 0.276829 Eh
Thermal correction to Enthalpy 0.277774 Eh
Thermal correction to Gibbs Free Energy 0.173719 Eh
Sum of electronic and zero-point Energies -1590.519614 Eh
Sum of electronic and thermal Energies -1590.489192 Eh
Sum of electronic and thermal Enthalpies -1590.488248 Eh
Sum of electronic and thermal Free Energies -1590.592302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3847 2.4423 0.6360 9.7181

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.3006 -207.0901 -201.6844 -39.4956 26.6236 -1.8072

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