GENERAL INFO

Title: 000128209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -2176.48528348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2940 -7.1377 3.5223 8.0640

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0116 -149.3362 -152.1421 -3.2044 -25.2957 -2.0208

JOB |

Energies

Energy Value Units
SCF Done: -2176.48525812 Eh
Zero-point correction 0.247924 Eh
Thermal correction to Energy 0.268969 Eh
Thermal correction to Enthalpy 0.269913 Eh
Thermal correction to Gibbs Free Energy 0.195038 Eh
Sum of electronic and zero-point Energies -2176.237334 Eh
Sum of electronic and thermal Energies -2176.216289 Eh
Sum of electronic and thermal Enthalpies -2176.215345 Eh
Sum of electronic and thermal Free Energies -2176.290220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8755 -7.3198 3.2679 8.0638

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.2839 -146.5072 -151.2011 1.1004 -25.6811 -1.2399

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