GENERAL INFO

Title: 000182638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 Cl 2 N 3 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: -1789.39347046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2788 -1.6366 0.8555 3.7631

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0514 -103.1397 -104.0004 -8.8547 5.7779 -1.6433

JOB |

Energies

Energy Value Units
SCF Done: -1789.39346952 Eh
Zero-point correction 0.117969 Eh
Thermal correction to Energy 0.130779 Eh
Thermal correction to Enthalpy 0.131724 Eh
Thermal correction to Gibbs Free Energy 0.077250 Eh
Sum of electronic and zero-point Energies -1789.275501 Eh
Sum of electronic and thermal Energies -1789.262690 Eh
Sum of electronic and thermal Enthalpies -1789.261746 Eh
Sum of electronic and thermal Free Energies -1789.316220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3518 1.7088 0.0087 3.7623

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8146 -103.8371 -105.1633 -8.8463 -0.0106 -0.0081

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