GENERAL INFO

Title: 000220858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17N3O6S2
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: -2258.13850235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7709 1.9529 -6.7795 9.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-323.7730 -209.6518 -213.4723 -37.4953 -28.3815 -4.7321

JOB |

Energies

Energy Value Units
SCF Done: -2258.13849412 Eh
Zero-point correction 0.353741 Eh
Thermal correction to Energy 0.383855 Eh
Thermal correction to Enthalpy 0.384799 Eh
Thermal correction to Gibbs Free Energy 0.284657 Eh
Sum of electronic and zero-point Energies -2257.784753 Eh
Sum of electronic and thermal Energies -2257.754639 Eh
Sum of electronic and thermal Enthalpies -2257.753695 Eh
Sum of electronic and thermal Free Energies -2257.853837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5572 3.2870 -6.4663 9.7782

Quadrupole moment

XX YY ZZ XY XZ YZ
-326.2046 -212.7947 -205.2780 -44.8303 -5.6581 0.1806

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