GENERAL INFO

Title: 000054908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 6 S 2
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: -2699.28187703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4975 -0.5545 0.1744 3.5455

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9223 -194.6877 -179.6277 -12.6811 -16.6428 -1.0069

JOB |

Energies

Energy Value Units
SCF Done: -2699.28181962 Eh
Zero-point correction 0.285953 Eh
Thermal correction to Energy 0.310547 Eh
Thermal correction to Enthalpy 0.311492 Eh
Thermal correction to Gibbs Free Energy 0.227613 Eh
Sum of electronic and zero-point Energies -2698.995867 Eh
Sum of electronic and thermal Energies -2698.971272 Eh
Sum of electronic and thermal Enthalpies -2698.970328 Eh
Sum of electronic and thermal Free Energies -2699.054206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5351 0.2052 -0.1748 3.5454

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3896 -191.9214 -180.5878 17.3089 14.4771 2.7134

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