GENERAL INFO

Title: 000132338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 2 O 6 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: -2234.86175569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3632 -2.3813 0.4367 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5408 -137.5755 -149.8693 17.2551 6.1478 5.2112

JOB |

Energies

Energy Value Units
SCF Done: -2234.86177132 Eh
Zero-point correction 0.269166 Eh
Thermal correction to Energy 0.292795 Eh
Thermal correction to Enthalpy 0.293740 Eh
Thermal correction to Gibbs Free Energy 0.212105 Eh
Sum of electronic and zero-point Energies -2234.592605 Eh
Sum of electronic and thermal Energies -2234.568976 Eh
Sum of electronic and thermal Enthalpies -2234.568032 Eh
Sum of electronic and thermal Free Energies -2234.649667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3566 2.3323 -0.6726 3.3832

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0115 -135.4493 -150.7551 -17.9523 -3.8857 3.7760

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