GENERAL INFO

Title: 000143236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75752
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1434.62259547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0269 -0.4605 2.2888 2.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0653 -94.1556 -104.7038 -8.3375 9.1552 2.3980

JOB |

Energies

Energy Value Units
SCF Done: -1434.62248145 Eh
Zero-point correction 0.214065 Eh
Thermal correction to Energy 0.230477 Eh
Thermal correction to Enthalpy 0.231422 Eh
Thermal correction to Gibbs Free Energy 0.167234 Eh
Sum of electronic and zero-point Energies -1434.408417 Eh
Sum of electronic and thermal Energies -1434.392004 Eh
Sum of electronic and thermal Enthalpies -1434.391060 Eh
Sum of electronic and thermal Free Energies -1434.455248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0183 0.5585 2.2706 2.5504

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2932 -91.5745 -105.6677 -2.7819 -10.6150 0.1658

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