GENERAL INFO

Title: 000019662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 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: -1484.19271796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9700 2.8295 0.5625 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3539 -104.8634 -104.4124 7.6301 0.9540 -0.2466

JOB |

Energies

Energy Value Units
SCF Done: -1484.19271780 Eh
Zero-point correction 0.136474 Eh
Thermal correction to Energy 0.149740 Eh
Thermal correction to Enthalpy 0.150684 Eh
Thermal correction to Gibbs Free Energy 0.094992 Eh
Sum of electronic and zero-point Energies -1484.056244 Eh
Sum of electronic and thermal Energies -1484.042978 Eh
Sum of electronic and thermal Enthalpies -1484.042033 Eh
Sum of electronic and thermal Free Energies -1484.097726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8072 -3.3568 -0.5325 3.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9287 -107.5509 -104.4775 1.6779 -0.3742 -0.7078

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