GENERAL INFO

Title: 000038625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1089.39476733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3691 3.4879 1.2857 3.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9611 -59.5259 -55.9168 -6.5555 5.4039 1.6808

JOB |

Energies

Energy Value Units
SCF Done: -1089.39477200 Eh
Zero-point correction 0.101121 Eh
Thermal correction to Energy 0.110320 Eh
Thermal correction to Enthalpy 0.111264 Eh
Thermal correction to Gibbs Free Energy 0.065549 Eh
Sum of electronic and zero-point Energies -1089.293651 Eh
Sum of electronic and thermal Energies -1089.284452 Eh
Sum of electronic and thermal Enthalpies -1089.283508 Eh
Sum of electronic and thermal Free Energies -1089.329223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5282 -2.7350 -2.4246 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6156 -58.7684 -55.1738 8.9774 -0.5742 -1.6878

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