GENERAL INFO

Title: 000260221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2N2O4S2
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: -2362.23714621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0224 -2.4428 0.0693 2.4439

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3879 -111.1937 -135.9199 0.3523 5.0350 -0.1280

JOB |

Energies

Energy Value Units
SCF Done: -2362.23716964 Eh
Zero-point correction 0.213496 Eh
Thermal correction to Energy 0.234677 Eh
Thermal correction to Enthalpy 0.235621 Eh
Thermal correction to Gibbs Free Energy 0.159682 Eh
Sum of electronic and zero-point Energies -2362.023674 Eh
Sum of electronic and thermal Energies -2362.002493 Eh
Sum of electronic and thermal Enthalpies -2362.001549 Eh
Sum of electronic and thermal Free Energies -2362.077487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 -2.4420 -0.0810 2.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0335 -110.0912 -135.2730 0.0710 2.3085 0.2435

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