GENERAL INFO

Title: 000132347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 Cl 1 N 1 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: -2026.57392925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9056 3.5291 3.2158 7.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1727 -177.4700 -185.5887 12.0303 17.8225 -3.9442

JOB |

Energies

Energy Value Units
SCF Done: -2026.57380596 Eh
Zero-point correction 0.407687 Eh
Thermal correction to Energy 0.435699 Eh
Thermal correction to Enthalpy 0.436643 Eh
Thermal correction to Gibbs Free Energy 0.344896 Eh
Sum of electronic and zero-point Energies -2026.166119 Eh
Sum of electronic and thermal Energies -2026.138107 Eh
Sum of electronic and thermal Enthalpies -2026.137163 Eh
Sum of electronic and thermal Free Energies -2026.228910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 -5.0179 -5.0514 7.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.7181 -179.0646 -193.7661 -0.7815 -13.6281 -11.2387

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