GENERAL INFO

Title: 000139882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 2 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: -1396.42385987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3018 0.0580 -0.4119 8.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5768 -95.6032 -105.3316 0.1628 -1.1132 -0.0332

JOB |

Energies

Energy Value Units
SCF Done: -1396.42381816 Eh
Zero-point correction 0.206891 Eh
Thermal correction to Energy 0.222515 Eh
Thermal correction to Enthalpy 0.223459 Eh
Thermal correction to Gibbs Free Energy 0.162496 Eh
Sum of electronic and zero-point Energies -1396.216927 Eh
Sum of electronic and thermal Energies -1396.201303 Eh
Sum of electronic and thermal Enthalpies -1396.200359 Eh
Sum of electronic and thermal Free Energies -1396.261322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3117 0.0171 0.1139 8.3125

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8174 -95.8213 -105.0480 -0.0394 0.6119 1.4391

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