GENERAL INFO

Title: 000189242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -1167.96321049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3021 -0.9690 -0.1874 1.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8772 -68.0539 -69.3399 -2.0729 5.3081 4.2009

JOB |

Energies

Energy Value Units
SCF Done: -1167.96325172 Eh
Zero-point correction 0.158814 Eh
Thermal correction to Energy 0.170595 Eh
Thermal correction to Enthalpy 0.171539 Eh
Thermal correction to Gibbs Free Energy 0.117967 Eh
Sum of electronic and zero-point Energies -1167.804438 Eh
Sum of electronic and thermal Energies -1167.792657 Eh
Sum of electronic and thermal Enthalpies -1167.791712 Eh
Sum of electronic and thermal Free Energies -1167.845285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4031 0.9504 -0.0075 1.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6838 -66.4405 -69.9085 -0.3818 -3.3438 2.9191

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