GENERAL INFO

Title: 000157047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 Cl 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2408.06013460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2377 -1.1858 -3.6477 5.0194

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.7407 -181.3797 -189.6207 3.1240 -4.4989 4.6924

JOB |

Energies

Energy Value Units
SCF Done: -2408.06009506 Eh
Zero-point correction 0.405745 Eh
Thermal correction to Energy 0.432747 Eh
Thermal correction to Enthalpy 0.433691 Eh
Thermal correction to Gibbs Free Energy 0.345882 Eh
Sum of electronic and zero-point Energies -2407.654350 Eh
Sum of electronic and thermal Energies -2407.627348 Eh
Sum of electronic and thermal Enthalpies -2407.626404 Eh
Sum of electronic and thermal Free Energies -2407.714214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5881 1.5514 3.1477 5.0189

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.7231 -181.0172 -190.4012 -5.4018 1.7121 2.5662

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