GENERAL INFO

Title: 000266515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O8S2
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: -2432.87647603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4243 -2.4657 0.3862 9.7492

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2917 -182.2688 -171.2301 9.1489 2.0300 12.5609

JOB |

Energies

Energy Value Units
SCF Done: -2432.87637531 Eh
Zero-point correction 0.295598 Eh
Thermal correction to Energy 0.323666 Eh
Thermal correction to Enthalpy 0.324610 Eh
Thermal correction to Gibbs Free Energy 0.234138 Eh
Sum of electronic and zero-point Energies -2432.580777 Eh
Sum of electronic and thermal Energies -2432.552709 Eh
Sum of electronic and thermal Enthalpies -2432.551765 Eh
Sum of electronic and thermal Free Energies -2432.642238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7466 -0.0408 -0.2089 9.7490

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.8218 -186.7835 -164.2428 0.9921 -0.2887 -7.1706

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