GENERAL INFO

Title: 000083044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52052
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: -1128.76922115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1303 1.1279 0.4875 2.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7359 -61.7011 -66.7637 -0.0167 6.1593 1.7102

JOB |

Energies

Energy Value Units
SCF Done: -1128.76921864 Eh
Zero-point correction 0.131411 Eh
Thermal correction to Energy 0.141062 Eh
Thermal correction to Enthalpy 0.142006 Eh
Thermal correction to Gibbs Free Energy 0.094310 Eh
Sum of electronic and zero-point Energies -1128.637807 Eh
Sum of electronic and thermal Energies -1128.628157 Eh
Sum of electronic and thermal Enthalpies -1128.627213 Eh
Sum of electronic and thermal Free Energies -1128.674909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1834 0.4707 1.0288 2.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1611 -65.9749 -62.1905 -5.5347 0.6423 2.2871

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