GENERAL INFO

Title: 000037395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1778.07144375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3736 0.0141 0.6675 0.7650

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3437 -126.7352 -150.9027 0.7640 10.7717 -5.1889

JOB |

Energies

Energy Value Units
SCF Done: -1778.07142063 Eh
Zero-point correction 0.358502 Eh
Thermal correction to Energy 0.382061 Eh
Thermal correction to Enthalpy 0.383005 Eh
Thermal correction to Gibbs Free Energy 0.299809 Eh
Sum of electronic and zero-point Energies -1777.712918 Eh
Sum of electronic and thermal Energies -1777.689360 Eh
Sum of electronic and thermal Enthalpies -1777.688416 Eh
Sum of electronic and thermal Free Energies -1777.771612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3795 -0.0520 0.6629 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5631 -128.3561 -151.6722 -11.2107 -11.2885 1.8727

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