GENERAL INFO

Title: 000101406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82712
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: -1165.69378708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7436 4.5559 -0.0816 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2026 -64.9215 -70.2234 7.6784 -0.1056 -0.0925

JOB |

Energies

Energy Value Units
SCF Done: -1165.69376571 Eh
Zero-point correction 0.128046 Eh
Thermal correction to Energy 0.138306 Eh
Thermal correction to Enthalpy 0.139250 Eh
Thermal correction to Gibbs Free Energy 0.090699 Eh
Sum of electronic and zero-point Energies -1165.565720 Eh
Sum of electronic and thermal Energies -1165.555460 Eh
Sum of electronic and thermal Enthalpies -1165.554516 Eh
Sum of electronic and thermal Free Energies -1165.603067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6205 4.6018 -0.0173 4.8788

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5190 -64.6796 -70.2252 9.2135 -0.0030 -0.0126

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