GENERAL INFO

Title: 000132849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 Cl 1 N 1 O 6 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: -2253.08310034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8413 -2.4454 -1.5836 5.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.5975 -207.1251 -192.7501 20.9469 -24.3705 7.2621

JOB |

Energies

Energy Value Units
SCF Done: -2253.08313292 Eh
Zero-point correction 0.425413 Eh
Thermal correction to Energy 0.458037 Eh
Thermal correction to Enthalpy 0.458981 Eh
Thermal correction to Gibbs Free Energy 0.357756 Eh
Sum of electronic and zero-point Energies -2252.657720 Eh
Sum of electronic and thermal Energies -2252.625096 Eh
Sum of electronic and thermal Enthalpies -2252.624152 Eh
Sum of electronic and thermal Free Energies -2252.725377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7921 -2.3726 -1.8247 5.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5654 -207.0837 -196.9630 19.8902 -26.6167 10.3748

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