GENERAL INFO

Title: 000080531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 Cl 2 N 2 S 1
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: -1619.95391780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8714 1.6354 0.4379 1.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8377 -88.1765 -79.3746 -0.8936 1.4688 -1.5378

JOB |

Energies

Energy Value Units
SCF Done: -1619.95392423 Eh
Zero-point correction 0.083407 Eh
Thermal correction to Energy 0.093593 Eh
Thermal correction to Enthalpy 0.094538 Eh
Thermal correction to Gibbs Free Energy 0.046171 Eh
Sum of electronic and zero-point Energies -1619.870517 Eh
Sum of electronic and thermal Energies -1619.860331 Eh
Sum of electronic and thermal Enthalpies -1619.859387 Eh
Sum of electronic and thermal Free Energies -1619.907754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 1.5095 0.0084 1.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2187 -87.4542 -79.3453 -3.9106 0.0207 -0.0070

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