GENERAL INFO

Title: 000012737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10591
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -1090.68075642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3108 -4.4042 -1.5282 5.2031

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9886 -57.4396 -56.5372 4.6894 -2.2291 -2.5802

JOB |

Energies

Energy Value Units
SCF Done: -1090.68074735 Eh
Zero-point correction 0.126202 Eh
Thermal correction to Energy 0.135870 Eh
Thermal correction to Enthalpy 0.136815 Eh
Thermal correction to Gibbs Free Energy 0.088516 Eh
Sum of electronic and zero-point Energies -1090.554545 Eh
Sum of electronic and thermal Energies -1090.544877 Eh
Sum of electronic and thermal Enthalpies -1090.543933 Eh
Sum of electronic and thermal Free Energies -1090.592231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5950 4.3063 -1.3393 5.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3706 -55.8878 -56.3369 3.0252 2.7856 1.9145

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