GENERAL INFO

Title: 000288021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO4S
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: -1506.28799148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5197 6.5028 -0.0585 7.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0355 -107.5359 -107.2521 4.3556 0.8796 -0.8647

JOB |

Energies

Energy Value Units
SCF Done: -1506.28791970 Eh
Zero-point correction 0.165560 Eh
Thermal correction to Energy 0.181313 Eh
Thermal correction to Enthalpy 0.182257 Eh
Thermal correction to Gibbs Free Energy 0.121396 Eh
Sum of electronic and zero-point Energies -1506.122360 Eh
Sum of electronic and thermal Energies -1506.106607 Eh
Sum of electronic and thermal Enthalpies -1506.105663 Eh
Sum of electronic and thermal Free Energies -1506.166524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2078 5.9930 1.0277 7.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8945 -104.1313 -107.1554 -1.9878 0.8889 0.1843

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