GENERAL INFO

Title: 000257718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11ClN2S2
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: -1904.68332800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7965 3.1895 1.2870 3.8803

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9109 -135.2239 -134.8003 -8.8479 -2.7598 -8.6597

JOB |

Energies

Energy Value Units
SCF Done: -1904.68328736 Eh
Zero-point correction 0.217632 Eh
Thermal correction to Energy 0.234117 Eh
Thermal correction to Enthalpy 0.235061 Eh
Thermal correction to Gibbs Free Energy 0.171397 Eh
Sum of electronic and zero-point Energies -1904.465655 Eh
Sum of electronic and thermal Energies -1904.449170 Eh
Sum of electronic and thermal Enthalpies -1904.448226 Eh
Sum of electronic and thermal Free Energies -1904.511890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7994 3.7877 0.2639 3.8801

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0326 -134.6281 -128.2493 13.5939 -0.2791 4.4558

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