GENERAL INFO

Title: 000105919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 16 Cl 1 N 3 O 3 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: -2094.03682003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3576 -0.1490 2.3536 2.7211

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3890 -191.2061 -189.4886 32.8890 1.3257 -9.1315

JOB |

Energies

Energy Value Units
SCF Done: -2094.03681940 Eh
Zero-point correction 0.328788 Eh
Thermal correction to Energy 0.355190 Eh
Thermal correction to Enthalpy 0.356134 Eh
Thermal correction to Gibbs Free Energy 0.269580 Eh
Sum of electronic and zero-point Energies -2093.708031 Eh
Sum of electronic and thermal Energies -2093.681630 Eh
Sum of electronic and thermal Enthalpies -2093.680685 Eh
Sum of electronic and thermal Free Energies -2093.767240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4770 -0.4633 -2.2375 2.7208

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.3963 -172.0169 -194.2373 -30.1428 12.1922 5.5798

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