GENERAL INFO

Title: 000248420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7Cl4N3S
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: -2824.71770807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8619 -1.9767 0.6784 2.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.3749 -136.4077 -152.0989 18.1413 11.8988 2.0434

JOB |

Energies

Energy Value Units
SCF Done: -2824.71769704 Eh
Zero-point correction 0.159683 Eh
Thermal correction to Energy 0.178629 Eh
Thermal correction to Enthalpy 0.179573 Eh
Thermal correction to Gibbs Free Energy 0.109510 Eh
Sum of electronic and zero-point Energies -2824.558014 Eh
Sum of electronic and thermal Energies -2824.539068 Eh
Sum of electronic and thermal Enthalpies -2824.538124 Eh
Sum of electronic and thermal Free Energies -2824.608187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8723 1.0454 1.8043 2.2604

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4836 -135.8028 -147.2052 20.3399 0.9655 6.5041

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