GENERAL INFO

Title: 000264932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N2S
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: -1969.63936740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0750 0.2695 0.1899 1.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7131 -143.2643 -136.5333 3.0673 4.4381 0.3878

JOB |

Energies

Energy Value Units
SCF Done: -1969.63939901 Eh
Zero-point correction 0.271142 Eh
Thermal correction to Energy 0.290835 Eh
Thermal correction to Enthalpy 0.291779 Eh
Thermal correction to Gibbs Free Energy 0.218492 Eh
Sum of electronic and zero-point Energies -1969.368257 Eh
Sum of electronic and thermal Energies -1969.348564 Eh
Sum of electronic and thermal Enthalpies -1969.347620 Eh
Sum of electronic and thermal Free Energies -1969.420907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0788 -0.2616 0.1799 1.1245

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1024 -143.1392 -136.5597 3.4330 -4.0953 -0.7634

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