GENERAL INFO

Title: 000068670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 6 S 2
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: -2258.22499926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0255 -6.7913 1.4076 8.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0789 -161.9538 -140.0210 0.4271 18.7725 -6.7143

JOB |

Energies

Energy Value Units
SCF Done: -2258.22495422 Eh
Zero-point correction 0.225338 Eh
Thermal correction to Energy 0.249726 Eh
Thermal correction to Enthalpy 0.250670 Eh
Thermal correction to Gibbs Free Energy 0.170592 Eh
Sum of electronic and zero-point Energies -2257.999617 Eh
Sum of electronic and thermal Energies -2257.975228 Eh
Sum of electronic and thermal Enthalpies -2257.974284 Eh
Sum of electronic and thermal Free Energies -2258.054362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7294 7.0012 1.1765 8.0193

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0532 -160.9920 -142.5412 -2.5448 -18.8778 7.9176

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