GENERAL INFO

Title: 000213564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24ClN3O3S
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: -2137.09342539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4788 -1.0852 -0.3313 1.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9534 -196.9450 -190.1489 16.5393 3.7243 -8.2273

JOB |

Energies

Energy Value Units
SCF Done: -2137.09324213 Eh
Zero-point correction 0.430265 Eh
Thermal correction to Energy 0.457602 Eh
Thermal correction to Enthalpy 0.458547 Eh
Thermal correction to Gibbs Free Energy 0.369912 Eh
Sum of electronic and zero-point Energies -2136.662977 Eh
Sum of electronic and thermal Energies -2136.635640 Eh
Sum of electronic and thermal Enthalpies -2136.634695 Eh
Sum of electronic and thermal Free Energies -2136.723330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4532 -1.0381 0.4841 1.2318

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5807 -193.6269 -192.9284 -15.0631 6.7984 8.9538

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