GENERAL INFO

Title: 000036649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 N 2 O 1 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: -1927.00624377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2642 0.2035 -2.3732 4.0409

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4115 -115.5459 -121.6095 11.7450 5.7020 1.5969

JOB |

Energies

Energy Value Units
SCF Done: -1927.00627779 Eh
Zero-point correction 0.189858 Eh
Thermal correction to Energy 0.206705 Eh
Thermal correction to Enthalpy 0.207649 Eh
Thermal correction to Gibbs Free Energy 0.141102 Eh
Sum of electronic and zero-point Energies -1926.816420 Eh
Sum of electronic and thermal Energies -1926.799573 Eh
Sum of electronic and thermal Enthalpies -1926.798629 Eh
Sum of electronic and thermal Free Energies -1926.865175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4420 -2.1184 0.0022 4.0417

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3943 -119.8706 -117.2373 -4.8567 -11.3993 1.9239

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