GENERAL INFO

Title: 000222488
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132611
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: -1474.93363417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0366 5.9523 -0.1184 7.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1150 -119.5695 -118.0136 8.5574 -0.1121 0.4145

JOB |

Energies

Energy Value Units
SCF Done: -1474.93354602 Eh
Zero-point correction 0.262184 Eh
Thermal correction to Energy 0.281117 Eh
Thermal correction to Enthalpy 0.282061 Eh
Thermal correction to Gibbs Free Energy 0.213701 Eh
Sum of electronic and zero-point Energies -1474.671362 Eh
Sum of electronic and thermal Energies -1474.652429 Eh
Sum of electronic and thermal Enthalpies -1474.651485 Eh
Sum of electronic and thermal Free Energies -1474.719845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5571 5.5319 0.6092 7.1931

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3307 -114.8114 -118.0665 6.8842 0.2215 -0.3315

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