GENERAL INFO

Title: 000017457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11745
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: -1778.05962463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5433 -2.0928 -0.4008 5.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9430 -150.6338 -160.2485 -10.5275 -5.2075 2.2929

JOB |

Energies

Energy Value Units
SCF Done: -1778.05958239 Eh
Zero-point correction 0.356402 Eh
Thermal correction to Energy 0.380247 Eh
Thermal correction to Enthalpy 0.381191 Eh
Thermal correction to Gibbs Free Energy 0.298433 Eh
Sum of electronic and zero-point Energies -1777.703180 Eh
Sum of electronic and thermal Energies -1777.679336 Eh
Sum of electronic and thermal Enthalpies -1777.678392 Eh
Sum of electronic and thermal Free Energies -1777.761150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5727 2.0524 0.0624 5.9390

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6038 -150.1210 -160.5735 10.8895 4.1185 1.1474

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