GENERAL INFO

Title: 000211661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8Cl2N2S3
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: -2760.81941496 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4945 -0.7291 0.2234 0.9088

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7833 -161.5380 -152.6201 -10.5774 1.7300 3.0032

JOB |

Energies

Energy Value Units
SCF Done: -2760.81956188 Eh
Zero-point correction 0.183687 Eh
Thermal correction to Energy 0.203316 Eh
Thermal correction to Enthalpy 0.204260 Eh
Thermal correction to Gibbs Free Energy 0.131000 Eh
Sum of electronic and zero-point Energies -2760.635874 Eh
Sum of electronic and thermal Energies -2760.616246 Eh
Sum of electronic and thermal Enthalpies -2760.615302 Eh
Sum of electronic and thermal Free Energies -2760.688561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6168 0.6654 0.0444 0.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.9540 -158.9046 -151.6396 -8.0459 0.0272 -0.7523

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