GENERAL INFO

Title: 000287183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H5Cl4NOS
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: -2789.19115859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2555 -1.0160 3.1733 4.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2662 -138.5504 -143.0725 -6.2023 -9.7110 -3.4721

JOB |

Energies

Energy Value Units
SCF Done: -2789.19108643 Eh
Zero-point correction 0.130001 Eh
Thermal correction to Energy 0.147454 Eh
Thermal correction to Enthalpy 0.148399 Eh
Thermal correction to Gibbs Free Energy 0.081508 Eh
Sum of electronic and zero-point Energies -2789.061086 Eh
Sum of electronic and thermal Energies -2789.043632 Eh
Sum of electronic and thermal Enthalpies -2789.042688 Eh
Sum of electronic and thermal Free Energies -2789.109579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1574 -1.9300 -2.8301 4.6587

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7696 -136.1631 -142.2798 1.0334 -13.5587 0.4279

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