GENERAL INFO

Title: 000269612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163504
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO3S
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: -1507.23291013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1711 0.0699 -3.2195 3.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4946 -101.8268 -116.0309 5.5368 13.9915 0.1207

JOB |

Energies

Energy Value Units
SCF Done: -1507.23286701 Eh
Zero-point correction 0.171960 Eh
Thermal correction to Energy 0.187798 Eh
Thermal correction to Enthalpy 0.188742 Eh
Thermal correction to Gibbs Free Energy 0.126358 Eh
Sum of electronic and zero-point Energies -1507.060907 Eh
Sum of electronic and thermal Energies -1507.045069 Eh
Sum of electronic and thermal Enthalpies -1507.044125 Eh
Sum of electronic and thermal Free Energies -1507.106509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 -0.2088 -3.2163 3.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0689 -97.4643 -115.3900 9.0640 13.1615 2.7642

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