GENERAL INFO

Title: 000276215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172792
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18ClNO2S
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: -1910.93082827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1669 3.6805 -0.8724 3.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.3519 -168.0784 -150.7563 -4.4212 2.0078 6.7754

JOB |

Energies

Energy Value Units
SCF Done: -1910.93075146 Eh
Zero-point correction 0.340335 Eh
Thermal correction to Energy 0.363912 Eh
Thermal correction to Enthalpy 0.364857 Eh
Thermal correction to Gibbs Free Energy 0.285750 Eh
Sum of electronic and zero-point Energies -1910.590416 Eh
Sum of electronic and thermal Energies -1910.566839 Eh
Sum of electronic and thermal Enthalpies -1910.565895 Eh
Sum of electronic and thermal Free Energies -1910.645001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4460 3.4000 -1.4206 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9924 -163.9546 -154.5891 -5.1006 5.0752 9.9006

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