GENERAL INFO

Title: 000067211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 Cl 2 N 1 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: -2252.59896880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6776 4.0843 3.4505 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9447 -155.3775 -151.3261 -29.0526 3.4581 -7.4323

JOB |

Energies

Energy Value Units
SCF Done: -2252.59892652 Eh
Zero-point correction 0.257091 Eh
Thermal correction to Energy 0.280592 Eh
Thermal correction to Enthalpy 0.281536 Eh
Thermal correction to Gibbs Free Energy 0.199406 Eh
Sum of electronic and zero-point Energies -2252.341835 Eh
Sum of electronic and thermal Energies -2252.318335 Eh
Sum of electronic and thermal Enthalpies -2252.317391 Eh
Sum of electronic and thermal Free Energies -2252.399521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6886 3.9023 -3.6467 5.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1343 -152.2084 -149.8211 27.5195 0.7026 8.5054

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