GENERAL INFO

Title: 000284472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClO2S
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: -1474.92651597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1662 0.5610 3.3534 3.4040

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8037 -112.9505 -113.9033 -14.7053 5.9467 2.3710

JOB |

Energies

Energy Value Units
SCF Done: -1474.92651056 Eh
Zero-point correction 0.263818 Eh
Thermal correction to Energy 0.282200 Eh
Thermal correction to Enthalpy 0.283144 Eh
Thermal correction to Gibbs Free Energy 0.211061 Eh
Sum of electronic and zero-point Energies -1474.662692 Eh
Sum of electronic and thermal Energies -1474.644311 Eh
Sum of electronic and thermal Enthalpies -1474.643367 Eh
Sum of electronic and thermal Free Energies -1474.715449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1237 0.3836 -3.3802 3.4042

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8118 -112.1857 -113.6602 15.1164 7.5847 -2.0601

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