GENERAL INFO

Title: 000209308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 Cl 1 N 1 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: -1723.94363040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0701 1.2307 -1.3915 2.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9402 -151.1502 -143.7351 2.1759 -6.9784 -4.0580

JOB |

Energies

Energy Value Units
SCF Done: -1723.94360114 Eh
Zero-point correction 0.363201 Eh
Thermal correction to Energy 0.385976 Eh
Thermal correction to Enthalpy 0.386920 Eh
Thermal correction to Gibbs Free Energy 0.308526 Eh
Sum of electronic and zero-point Energies -1723.580400 Eh
Sum of electronic and thermal Energies -1723.557625 Eh
Sum of electronic and thermal Enthalpies -1723.556681 Eh
Sum of electronic and thermal Free Energies -1723.635076 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5462 -0.7559 1.2787 2.1441

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5620 -151.6370 -144.8903 -1.2211 8.2051 -1.6774

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