GENERAL INFO

Title: 000289893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H21ClO2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1439.26116846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5522 5.0310 -3.7319 7.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1708 -108.7385 -112.5872 16.3452 -9.9680 -0.7904

JOB |

Energies

Energy Value Units
SCF Done: -1439.26136966 Eh
Zero-point correction 0.302124 Eh
Thermal correction to Energy 0.320576 Eh
Thermal correction to Enthalpy 0.321521 Eh
Thermal correction to Gibbs Free Energy 0.256091 Eh
Sum of electronic and zero-point Energies -1438.959246 Eh
Sum of electronic and thermal Energies -1438.940793 Eh
Sum of electronic and thermal Enthalpies -1438.939849 Eh
Sum of electronic and thermal Free Energies -1439.005279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6375 -5.6882 -2.4678 7.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3697 -107.4052 -111.8332 16.1994 5.0939 1.3621

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