GENERAL INFO

Title: 000027406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 Cl 1 N 3 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1911.05428213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5593 11.9989 0.5941 17.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1303 -102.8954 -156.9669 -30.2688 0.0798 6.7636

JOB |

Energies

Energy Value Units
SCF Done: -1911.05426562 Eh
Zero-point correction 0.420719 Eh
Thermal correction to Energy 0.447672 Eh
Thermal correction to Enthalpy 0.448616 Eh
Thermal correction to Gibbs Free Energy 0.359516 Eh
Sum of electronic and zero-point Energies -1910.633546 Eh
Sum of electronic and thermal Energies -1910.606594 Eh
Sum of electronic and thermal Enthalpies -1910.605650 Eh
Sum of electronic and thermal Free Energies -1910.694749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.4338 -9.8661 0.4440 16.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0157 -133.1670 -157.8149 22.1389 -4.5417 1.0396

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