GENERAL INFO

Title: 000207601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 4 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: -1923.66854176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6401 -0.4616 2.8376 7.2357

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8423 -159.7025 -166.9365 -10.5923 23.3686 2.9857

JOB |

Energies

Energy Value Units
SCF Done: -1923.66853414 Eh
Zero-point correction 0.287835 Eh
Thermal correction to Energy 0.311782 Eh
Thermal correction to Enthalpy 0.312726 Eh
Thermal correction to Gibbs Free Energy 0.232044 Eh
Sum of electronic and zero-point Energies -1923.380699 Eh
Sum of electronic and thermal Energies -1923.356753 Eh
Sum of electronic and thermal Enthalpies -1923.355808 Eh
Sum of electronic and thermal Free Energies -1923.436491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6294 -0.5368 2.8500 7.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.7866 -159.3829 -166.5263 -13.5356 19.9315 3.1232

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