GENERAL INFO

Title: 000262455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9ClO3S
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: -1317.12792702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8762 1.2879 0.1403 1.5640

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3756 -83.1890 -83.4973 5.4041 11.7002 0.9109

JOB |

Energies

Energy Value Units
SCF Done: -1317.12793819 Eh
Zero-point correction 0.145585 Eh
Thermal correction to Energy 0.158623 Eh
Thermal correction to Enthalpy 0.159567 Eh
Thermal correction to Gibbs Free Energy 0.101882 Eh
Sum of electronic and zero-point Energies -1316.982354 Eh
Sum of electronic and thermal Energies -1316.969315 Eh
Sum of electronic and thermal Enthalpies -1316.968371 Eh
Sum of electronic and thermal Free Energies -1317.026056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 0.2504 1.2372 1.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8746 -82.1981 -81.6631 -10.6637 7.4513 -2.0629

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