GENERAL INFO

Title: 000210099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 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: -1353.79256981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9797 -3.4378 -4.3556 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0798 -81.2915 -85.5591 11.6925 -14.2536 -1.4173

JOB |

Energies

Energy Value Units
SCF Done: -1353.79263966 Eh
Zero-point correction 0.126654 Eh
Thermal correction to Energy 0.139320 Eh
Thermal correction to Enthalpy 0.140264 Eh
Thermal correction to Gibbs Free Energy 0.087073 Eh
Sum of electronic and zero-point Energies -1353.665986 Eh
Sum of electronic and thermal Energies -1353.653320 Eh
Sum of electronic and thermal Enthalpies -1353.652376 Eh
Sum of electronic and thermal Free Energies -1353.705566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5719 3.6260 4.4617 6.2983

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0432 -77.6426 -86.0915 -11.1426 13.9757 -1.8224

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