GENERAL INFO

Title: 000083405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 Cl 1 N 2 O 2 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: -1773.31272264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3755 4.9890 5.1701 8.4122

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1309 -136.0754 -153.8687 4.0508 -30.4856 -3.2376

JOB |

Energies

Energy Value Units
SCF Done: -1773.31270828 Eh
Zero-point correction 0.279380 Eh
Thermal correction to Energy 0.301060 Eh
Thermal correction to Enthalpy 0.302004 Eh
Thermal correction to Gibbs Free Energy 0.226008 Eh
Sum of electronic and zero-point Energies -1773.033328 Eh
Sum of electronic and thermal Energies -1773.011648 Eh
Sum of electronic and thermal Enthalpies -1773.010704 Eh
Sum of electronic and thermal Free Energies -1773.086700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3545 5.5938 4.5282 8.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.7596 -135.2189 -152.5101 0.5263 -30.7362 -4.6057

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