GENERAL INFO

Title: 000006621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 Cl 1 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: -1470.12304627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2434 -5.4818 0.0091 5.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6157 -123.6685 -97.8254 11.6455 -0.0319 0.0116

JOB |

Energies

Energy Value Units
SCF Done: -1470.12303575 Eh
Zero-point correction 0.175465 Eh
Thermal correction to Energy 0.189926 Eh
Thermal correction to Enthalpy 0.190870 Eh
Thermal correction to Gibbs Free Energy 0.132214 Eh
Sum of electronic and zero-point Energies -1469.947571 Eh
Sum of electronic and thermal Energies -1469.933110 Eh
Sum of electronic and thermal Enthalpies -1469.932166 Eh
Sum of electronic and thermal Free Energies -1469.990821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6979 -5.5775 0.0014 5.6210

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6783 -120.6847 -97.8254 -15.6173 -0.0163 0.0089

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