GENERAL INFO

Title: 000252476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5ClN2O2S
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: -1310.65690964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0980 1.9961 2.9894 4.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3998 -82.3254 -78.4190 -13.5459 12.3631 -3.8511

JOB |

Energies

Energy Value Units
SCF Done: -1310.65687659 Eh
Zero-point correction 0.097455 Eh
Thermal correction to Energy 0.108947 Eh
Thermal correction to Enthalpy 0.109891 Eh
Thermal correction to Gibbs Free Energy 0.058851 Eh
Sum of electronic and zero-point Energies -1310.559421 Eh
Sum of electronic and thermal Energies -1310.547930 Eh
Sum of electronic and thermal Enthalpies -1310.546986 Eh
Sum of electronic and thermal Free Energies -1310.598025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0438 1.2061 -3.4195 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1401 -79.7746 -81.4185 16.0144 9.0612 4.5127

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