GENERAL INFO

Title: 000207657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123429
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: -1923.66874572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9584 -1.5434 -2.8469 5.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8047 -151.9568 -171.6311 -0.3485 23.0974 -12.9998

JOB |

Energies

Energy Value Units
SCF Done: -1923.66876428 Eh
Zero-point correction 0.287790 Eh
Thermal correction to Energy 0.311793 Eh
Thermal correction to Enthalpy 0.312737 Eh
Thermal correction to Gibbs Free Energy 0.231558 Eh
Sum of electronic and zero-point Energies -1923.380974 Eh
Sum of electronic and thermal Energies -1923.356971 Eh
Sum of electronic and thermal Enthalpies -1923.356027 Eh
Sum of electronic and thermal Free Energies -1923.437206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9905 1.4292 2.8620 5.1144

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8083 -151.8467 -171.7477 1.1161 -22.4200 -12.0614

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