GENERAL INFO

Title: 000265871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17ClN2O7S2
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: -2357.73531159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3682 -3.6090 0.0882 3.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5565 -199.9953 -166.3869 2.0275 -0.9024 3.9451

JOB |

Energies

Energy Value Units
SCF Done: -2357.73524936 Eh
Zero-point correction 0.289544 Eh
Thermal correction to Energy 0.317467 Eh
Thermal correction to Enthalpy 0.318411 Eh
Thermal correction to Gibbs Free Energy 0.226680 Eh
Sum of electronic and zero-point Energies -2357.445705 Eh
Sum of electronic and thermal Energies -2357.417782 Eh
Sum of electronic and thermal Enthalpies -2357.416838 Eh
Sum of electronic and thermal Free Energies -2357.508569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8250 -3.5340 0.0587 3.6295

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8577 -199.8047 -166.5836 4.1279 -2.6297 3.3693

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