GENERAL INFO

Title: 000226883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2OS
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: -1235.72851015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7436 -1.9804 1.1710 2.4179

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8693 -78.2141 -74.4892 0.5024 2.5762 2.9417

JOB |

Energies

Energy Value Units
SCF Done: -1235.72847474 Eh
Zero-point correction 0.098126 Eh
Thermal correction to Energy 0.107984 Eh
Thermal correction to Enthalpy 0.108928 Eh
Thermal correction to Gibbs Free Energy 0.058478 Eh
Sum of electronic and zero-point Energies -1235.630349 Eh
Sum of electronic and thermal Energies -1235.620491 Eh
Sum of electronic and thermal Enthalpies -1235.619547 Eh
Sum of electronic and thermal Free Energies -1235.669997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4663 -2.3723 -0.0252 2.4178

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7909 -81.4933 -73.2872 -3.6460 -0.0525 -0.1781

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