GENERAL INFO

Title: 000137369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 3 O 5 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: -2298.60956850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2286 1.8495 -0.4431 2.2642

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3780 -181.1281 -155.3556 13.2480 2.0360 -4.3812

JOB |

Energies

Energy Value Units
SCF Done: -2298.60962573 Eh
Zero-point correction 0.263699 Eh
Thermal correction to Energy 0.288200 Eh
Thermal correction to Enthalpy 0.289144 Eh
Thermal correction to Gibbs Free Energy 0.207810 Eh
Sum of electronic and zero-point Energies -2298.345927 Eh
Sum of electronic and thermal Energies -2298.321426 Eh
Sum of electronic and thermal Enthalpies -2298.320482 Eh
Sum of electronic and thermal Free Energies -2298.401816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2169 1.8308 0.5409 2.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8496 -182.2663 -154.8885 -13.0164 1.2846 2.8814

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