GENERAL INFO

Title: 000154712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 2 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: -2154.23455812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7695 6.1873 1.9383 8.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1786 -160.6470 -136.8221 -18.3653 -3.1785 -0.8666

JOB |

Energies

Energy Value Units
SCF Done: -2154.23457594 Eh
Zero-point correction 0.215288 Eh
Thermal correction to Energy 0.235017 Eh
Thermal correction to Enthalpy 0.235962 Eh
Thermal correction to Gibbs Free Energy 0.164949 Eh
Sum of electronic and zero-point Energies -2154.019288 Eh
Sum of electronic and thermal Energies -2153.999559 Eh
Sum of electronic and thermal Enthalpies -2153.998614 Eh
Sum of electronic and thermal Free Energies -2154.069627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6445 -5.1680 4.0630 8.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1927 -152.1358 -144.7869 -17.9594 13.3396 10.6903

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