GENERAL INFO

Title: 000121994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 I 1 N 2 O 4 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: -1513.19694759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0200 4.5371 -0.6038 8.3803

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.9356 -158.0908 -180.4267 -6.6149 -18.4538 -0.4420

JOB |

Energies

Energy Value Units
SCF Done: -1513.19695911 Eh
Zero-point correction 0.294519 Eh
Thermal correction to Energy 0.319256 Eh
Thermal correction to Enthalpy 0.320200 Eh
Thermal correction to Gibbs Free Energy 0.234303 Eh
Sum of electronic and zero-point Energies -1512.902440 Eh
Sum of electronic and thermal Energies -1512.877704 Eh
Sum of electronic and thermal Enthalpies -1512.876759 Eh
Sum of electronic and thermal Free Energies -1512.962656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8858 4.7552 0.4619 8.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8147 -156.5758 -182.8612 -3.0561 -20.5289 -2.0194

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