GENERAL INFO

Title: 000237756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144251
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: -1356.13073226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1713 0.3231 0.4445 2.2398

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7186 -93.8996 -88.6640 -0.0700 2.6247 -7.4584

JOB |

Energies

Energy Value Units
SCF Done: -1356.13068881 Eh
Zero-point correction 0.158737 Eh
Thermal correction to Energy 0.171399 Eh
Thermal correction to Enthalpy 0.172343 Eh
Thermal correction to Gibbs Free Energy 0.115634 Eh
Sum of electronic and zero-point Energies -1355.971952 Eh
Sum of electronic and thermal Energies -1355.959290 Eh
Sum of electronic and thermal Enthalpies -1355.958346 Eh
Sum of electronic and thermal Free Energies -1356.015055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1881 0.4796 -0.0164 2.2401

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6876 -94.5599 -88.0060 -2.9867 0.7479 -6.9885

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