GENERAL INFO

Title: 000051933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34202
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 2 S 1
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: -1203.89427241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7891 4.5945 -0.3879 4.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3692 -71.2242 -68.2320 7.3613 -6.1943 -2.0155

JOB |

Energies

Energy Value Units
SCF Done: -1203.89424820 Eh
Zero-point correction 0.135216 Eh
Thermal correction to Energy 0.147001 Eh
Thermal correction to Enthalpy 0.147945 Eh
Thermal correction to Gibbs Free Energy 0.092530 Eh
Sum of electronic and zero-point Energies -1203.759032 Eh
Sum of electronic and thermal Energies -1203.747247 Eh
Sum of electronic and thermal Enthalpies -1203.746303 Eh
Sum of electronic and thermal Free Energies -1203.801718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9956 4.5254 0.0016 4.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3347 -69.4751 -68.1648 -5.6165 -5.7530 2.8620

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