GENERAL INFO

Title: 000125290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 I 1 N 3 O 5 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: -1801.84257018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9882 -2.2514 -0.9837 5.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.4973 -211.3279 -215.0769 47.3587 14.3723 -1.3111

JOB |

Energies

Energy Value Units
SCF Done: -1801.84251800 Eh
Zero-point correction 0.450635 Eh
Thermal correction to Energy 0.481798 Eh
Thermal correction to Enthalpy 0.482742 Eh
Thermal correction to Gibbs Free Energy 0.383329 Eh
Sum of electronic and zero-point Energies -1801.391883 Eh
Sum of electronic and thermal Energies -1801.360720 Eh
Sum of electronic and thermal Enthalpies -1801.359776 Eh
Sum of electronic and thermal Free Energies -1801.459189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4754 -0.4483 3.2714 5.5617

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.2631 -168.4570 -229.4377 -28.3181 -21.0817 -8.4224

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