GENERAL INFO

Title: 000108254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 3 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: -1471.55291184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0050 -4.2041 1.0183 4.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2093 -115.2977 -108.2770 1.6682 2.0326 -0.8784

JOB |

Energies

Energy Value Units
SCF Done: -1471.55275864 Eh
Zero-point correction 0.209991 Eh
Thermal correction to Energy 0.226173 Eh
Thermal correction to Enthalpy 0.227117 Eh
Thermal correction to Gibbs Free Energy 0.163516 Eh
Sum of electronic and zero-point Energies -1471.342768 Eh
Sum of electronic and thermal Energies -1471.326586 Eh
Sum of electronic and thermal Enthalpies -1471.325642 Eh
Sum of electronic and thermal Free Energies -1471.389243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1198 -3.6265 2.2560 4.7681

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5556 -114.0966 -108.0923 3.9352 3.0658 1.4801

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