GENERAL INFO

Title: 000236952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14INO3S
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: -1154.58753665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6461 0.2535 -0.5012 0.8560

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1787 -122.3600 -119.5968 0.1623 8.1125 3.7521

JOB |

Energies

Energy Value Units
SCF Done: -1154.58746169 Eh
Zero-point correction 0.239984 Eh
Thermal correction to Energy 0.258703 Eh
Thermal correction to Enthalpy 0.259647 Eh
Thermal correction to Gibbs Free Energy 0.187887 Eh
Sum of electronic and zero-point Energies -1154.347478 Eh
Sum of electronic and thermal Energies -1154.328759 Eh
Sum of electronic and thermal Enthalpies -1154.327814 Eh
Sum of electronic and thermal Free Energies -1154.399575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7121 -0.3679 -0.2998 0.8558

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8125 -117.9053 -122.7691 1.4445 2.9631 -3.7803

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