GENERAL INFO

Title: 000075430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49067
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: -1165.70695683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2692 -1.7623 -0.0561 6.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3346 -67.1659 -68.3788 -0.0304 -0.0044 0.0663

JOB |

Energies

Energy Value Units
SCF Done: -1165.70690217 Eh
Zero-point correction 0.128602 Eh
Thermal correction to Energy 0.139735 Eh
Thermal correction to Enthalpy 0.140679 Eh
Thermal correction to Gibbs Free Energy 0.089470 Eh
Sum of electronic and zero-point Energies -1165.578300 Eh
Sum of electronic and thermal Energies -1165.567167 Eh
Sum of electronic and thermal Enthalpies -1165.566223 Eh
Sum of electronic and thermal Free Energies -1165.617432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0502 -2.4092 -0.0599 6.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5364 -67.6819 -68.3814 -0.0924 -0.0627 0.0259

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