GENERAL INFO

Title: 000238577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12Cl2N2S2
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: -2327.17580327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9284 -0.7344 1.4871 1.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5466 -131.5233 -137.2417 13.1223 3.1813 0.7696

JOB |

Energies

Energy Value Units
SCF Done: -2327.17580438 Eh
Zero-point correction 0.218363 Eh
Thermal correction to Energy 0.237676 Eh
Thermal correction to Enthalpy 0.238621 Eh
Thermal correction to Gibbs Free Energy 0.165970 Eh
Sum of electronic and zero-point Energies -2326.957441 Eh
Sum of electronic and thermal Energies -2326.938128 Eh
Sum of electronic and thermal Enthalpies -2326.937184 Eh
Sum of electronic and thermal Free Energies -2327.009835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9596 -0.7396 -1.4639 1.9003

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2985 -130.1486 -136.6400 -11.6757 3.3416 -0.9626

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