GENERAL INFO

Title: 000154792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 Cl 1 O 1 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: -1128.75422594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6357 1.3064 -1.3002 2.4643

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7845 -63.7715 -66.6966 4.9579 0.9457 -0.3613

JOB |

Energies

Energy Value Units
SCF Done: -1128.75427134 Eh
Zero-point correction 0.129349 Eh
Thermal correction to Energy 0.139625 Eh
Thermal correction to Enthalpy 0.140569 Eh
Thermal correction to Gibbs Free Energy 0.092024 Eh
Sum of electronic and zero-point Energies -1128.624922 Eh
Sum of electronic and thermal Energies -1128.614647 Eh
Sum of electronic and thermal Enthalpies -1128.613703 Eh
Sum of electronic and thermal Free Energies -1128.662248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3776 -1.3599 -1.5243 2.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2330 -64.3539 -66.7521 4.1300 -1.7575 0.0314

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