GENERAL INFO

Title: 000210694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16Cl2N2S2
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: -2329.54872851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8513 0.7472 -3.9788 6.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9553 -142.8754 -151.1476 3.0071 -4.9476 14.2548

JOB |

Energies

Energy Value Units
SCF Done: -2329.54876274 Eh
Zero-point correction 0.266788 Eh
Thermal correction to Energy 0.287077 Eh
Thermal correction to Enthalpy 0.288021 Eh
Thermal correction to Gibbs Free Energy 0.214610 Eh
Sum of electronic and zero-point Energies -2329.281975 Eh
Sum of electronic and thermal Energies -2329.261686 Eh
Sum of electronic and thermal Enthalpies -2329.260742 Eh
Sum of electronic and thermal Free Energies -2329.334152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3214 2.4516 -4.7823 6.3177

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9080 -140.9733 -147.8798 3.6726 -11.5463 11.4346

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