GENERAL INFO

Title: 000044127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1762.01983446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6141 2.7928 -1.0524 3.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6881 -150.4685 -162.2236 -6.3045 15.3668 4.7376

JOB |

Energies

Energy Value Units
SCF Done: -1762.01979607 Eh
Zero-point correction 0.368226 Eh
Thermal correction to Energy 0.391750 Eh
Thermal correction to Enthalpy 0.392694 Eh
Thermal correction to Gibbs Free Energy 0.313690 Eh
Sum of electronic and zero-point Energies -1761.651570 Eh
Sum of electronic and thermal Energies -1761.628046 Eh
Sum of electronic and thermal Enthalpies -1761.627102 Eh
Sum of electronic and thermal Free Energies -1761.706106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 2.7964 0.7625 3.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2273 -150.1972 -160.9545 7.2424 15.0264 -4.9855

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