GENERAL INFO

Title: 000182236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1165.70828445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5970 0.3816 2.8385 6.2872

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4674 -68.1580 -65.1923 0.4700 -0.9418 0.0993

JOB |

Energies

Energy Value Units
SCF Done: -1165.70819796 Eh
Zero-point correction 0.127777 Eh
Thermal correction to Energy 0.137858 Eh
Thermal correction to Enthalpy 0.138803 Eh
Thermal correction to Gibbs Free Energy 0.092178 Eh
Sum of electronic and zero-point Energies -1165.580421 Eh
Sum of electronic and thermal Energies -1165.570340 Eh
Sum of electronic and thermal Enthalpies -1165.569395 Eh
Sum of electronic and thermal Free Energies -1165.616020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1344 -1.9617 -3.0535 6.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0226 -67.5210 -65.7511 0.6150 1.7544 1.2404

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