GENERAL INFO

Title: 000131742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 I 4 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: -1601.58860870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1442 1.9663 1.8105 10.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-245.6586 -224.3934 -229.7333 42.1920 21.4205 -4.0303

JOB |

Energies

Energy Value Units
SCF Done: -1601.58850185 Eh
Zero-point correction 0.236186 Eh
Thermal correction to Energy 0.268187 Eh
Thermal correction to Enthalpy 0.269132 Eh
Thermal correction to Gibbs Free Energy 0.160016 Eh
Sum of electronic and zero-point Energies -1601.352316 Eh
Sum of electronic and thermal Energies -1601.320314 Eh
Sum of electronic and thermal Enthalpies -1601.319370 Eh
Sum of electronic and thermal Free Energies -1601.428485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1673 -2.3295 -1.1146 10.4902

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.4164 -227.5721 -225.8713 -47.1132 -1.7337 -6.6034

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