GENERAL INFO

Title: 000257503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClO2S
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: -1355.93528173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6164 -1.6931 -4.3002 4.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8282 -88.4138 -98.6466 4.4761 9.8299 -3.9854

JOB |

Energies

Energy Value Units
SCF Done: -1355.93528776 Eh
Zero-point correction 0.155554 Eh
Thermal correction to Energy 0.169434 Eh
Thermal correction to Enthalpy 0.170378 Eh
Thermal correction to Gibbs Free Energy 0.112684 Eh
Sum of electronic and zero-point Energies -1355.779734 Eh
Sum of electronic and thermal Energies -1355.765854 Eh
Sum of electronic and thermal Enthalpies -1355.764910 Eh
Sum of electronic and thermal Free Energies -1355.822604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7433 -1.1796 -4.4491 4.6624

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7448 -87.6200 -98.7959 3.6277 11.5105 -2.5868

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