GENERAL INFO

Title: 000027408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 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: -1832.54596284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8517 16.9664 1.0990 18.7274

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1748 -62.9782 -146.8703 -18.6850 0.1563 8.8210

JOB |

Energies

Energy Value Units
SCF Done: -1832.54591028 Eh
Zero-point correction 0.364641 Eh
Thermal correction to Energy 0.388868 Eh
Thermal correction to Enthalpy 0.389812 Eh
Thermal correction to Gibbs Free Energy 0.307971 Eh
Sum of electronic and zero-point Energies -1832.181269 Eh
Sum of electronic and thermal Energies -1832.157042 Eh
Sum of electronic and thermal Enthalpies -1832.156098 Eh
Sum of electronic and thermal Free Energies -1832.237939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5469 15.9876 1.0756 17.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4313 -88.9962 -147.2955 31.5710 5.2271 5.0981

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