GENERAL INFO

Title: 000157163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 Cl 1 N 2 O 2 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: -1815.18943437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4577 -7.6440 0.9451 7.8389

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1471 -170.2928 -151.4098 1.7182 -5.5689 4.5369

JOB |

Energies

Energy Value Units
SCF Done: -1815.18943714 Eh
Zero-point correction 0.357140 Eh
Thermal correction to Energy 0.380445 Eh
Thermal correction to Enthalpy 0.381389 Eh
Thermal correction to Gibbs Free Energy 0.303301 Eh
Sum of electronic and zero-point Energies -1814.832297 Eh
Sum of electronic and thermal Energies -1814.808992 Eh
Sum of electronic and thermal Enthalpies -1814.808048 Eh
Sum of electronic and thermal Free Energies -1814.886136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3905 7.3386 1.3726 7.8392

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5762 -169.3444 -151.3312 1.2528 5.3481 -5.5124

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