GENERAL INFO

Title: 000220256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClO2S
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: -1395.22156374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2494 -0.6540 1.1895 7.3754

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2895 -87.1074 -104.5923 -3.0522 4.1353 11.3754

JOB |

Energies

Energy Value Units
SCF Done: -1395.22161780 Eh
Zero-point correction 0.187943 Eh
Thermal correction to Energy 0.201177 Eh
Thermal correction to Enthalpy 0.202121 Eh
Thermal correction to Gibbs Free Energy 0.148045 Eh
Sum of electronic and zero-point Energies -1395.033675 Eh
Sum of electronic and thermal Energies -1395.020441 Eh
Sum of electronic and thermal Enthalpies -1395.019497 Eh
Sum of electronic and thermal Free Energies -1395.073573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2265 -1.1048 0.9779 7.3756

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5777 -94.4266 -96.7566 -5.0448 3.8445 14.0775

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