GENERAL INFO

Title: 000234916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14INO4S
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: -1153.39461466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 -2.1686 1.9966 2.9526

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6941 -115.9532 -142.9741 -10.6598 -7.7735 -8.2428

JOB |

Energies

Energy Value Units
SCF Done: -1153.39461593 Eh
Zero-point correction 0.230886 Eh
Thermal correction to Energy 0.249790 Eh
Thermal correction to Enthalpy 0.250735 Eh
Thermal correction to Gibbs Free Energy 0.180568 Eh
Sum of electronic and zero-point Energies -1153.163730 Eh
Sum of electronic and thermal Energies -1153.144825 Eh
Sum of electronic and thermal Enthalpies -1153.143881 Eh
Sum of electronic and thermal Free Energies -1153.214048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2538 -0.3088 -2.9262 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1409 -143.0382 -117.1236 7.9856 -10.2056 -12.2537

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