GENERAL INFO

Title: 000282179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191459
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H9ClO2S
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: -1203.74783784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6596 2.1957 2.3972 7.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6845 -69.2187 -73.2312 -5.3761 0.4581 -0.4273

JOB |

Energies

Energy Value Units
SCF Done: -1203.74775601 Eh
Zero-point correction 0.136289 Eh
Thermal correction to Energy 0.146200 Eh
Thermal correction to Enthalpy 0.147144 Eh
Thermal correction to Gibbs Free Energy 0.100892 Eh
Sum of electronic and zero-point Energies -1203.611467 Eh
Sum of electronic and thermal Energies -1203.601556 Eh
Sum of electronic and thermal Enthalpies -1203.600612 Eh
Sum of electronic and thermal Free Energies -1203.646864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6191 -5.2564 -2.4406 7.4110

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6359 -74.3230 -73.1310 2.5482 -1.6381 -0.1246

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