GENERAL INFO

Title: 000233835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClO4S
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: -1620.40546658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4162 1.7185 4.9903 5.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9540 -99.1395 -136.1356 0.1312 3.1885 4.2507

JOB |

Energies

Energy Value Units
SCF Done: -1620.40546895 Eh
Zero-point correction 0.181989 Eh
Thermal correction to Energy 0.199075 Eh
Thermal correction to Enthalpy 0.200019 Eh
Thermal correction to Gibbs Free Energy 0.136110 Eh
Sum of electronic and zero-point Energies -1620.223480 Eh
Sum of electronic and thermal Energies -1620.206394 Eh
Sum of electronic and thermal Enthalpies -1620.205450 Eh
Sum of electronic and thermal Free Energies -1620.269359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0079 -5.0086 -1.9398 5.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8765 -115.7653 -118.6658 -4.3997 -3.9053 -18.6788

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