GENERAL INFO

Title: 000184026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 1 N 1 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: -1636.81176707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5836 4.0946 -0.9483 6.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3586 -112.8066 -108.8676 -4.2330 -10.6893 0.0581

JOB |

Energies

Energy Value Units
SCF Done: -1636.81172543 Eh
Zero-point correction 0.196712 Eh
Thermal correction to Energy 0.216112 Eh
Thermal correction to Enthalpy 0.217056 Eh
Thermal correction to Gibbs Free Energy 0.145594 Eh
Sum of electronic and zero-point Energies -1636.615014 Eh
Sum of electronic and thermal Energies -1636.595614 Eh
Sum of electronic and thermal Enthalpies -1636.594669 Eh
Sum of electronic and thermal Free Energies -1636.666132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9014 0.4174 3.8045 6.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7437 -107.1114 -112.4517 6.5806 6.4337 -2.1860

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