GENERAL INFO

Title: 000208180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1876.20036683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2650 2.3798 -1.0885 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6231 -160.0900 -169.0972 4.6549 -2.2635 -4.7842

JOB |

Energies

Energy Value Units
SCF Done: -1876.20032090 Eh
Zero-point correction 0.388002 Eh
Thermal correction to Energy 0.413030 Eh
Thermal correction to Enthalpy 0.413974 Eh
Thermal correction to Gibbs Free Energy 0.330353 Eh
Sum of electronic and zero-point Energies -1875.812318 Eh
Sum of electronic and thermal Energies -1875.787291 Eh
Sum of electronic and thermal Enthalpies -1875.786347 Eh
Sum of electronic and thermal Free Energies -1875.869968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0606 2.6075 0.7244 2.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6939 -157.7119 -170.0165 -4.1059 -1.4439 3.9291

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