GENERAL INFO

Title: 000239922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152871
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: -1235.72780615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2304 -4.9308 0.6667 5.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3687 -80.8970 -73.4118 -1.8723 2.1394 1.9360

JOB |

Energies

Energy Value Units
SCF Done: -1235.72783046 Eh
Zero-point correction 0.097359 Eh
Thermal correction to Energy 0.107624 Eh
Thermal correction to Enthalpy 0.108568 Eh
Thermal correction to Gibbs Free Energy 0.060134 Eh
Sum of electronic and zero-point Energies -1235.630471 Eh
Sum of electronic and thermal Energies -1235.620206 Eh
Sum of electronic and thermal Enthalpies -1235.619262 Eh
Sum of electronic and thermal Free Energies -1235.667696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4487 -5.1055 0.0099 5.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8306 -85.4806 -73.2706 -1.2104 0.0358 0.0097

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