GENERAL INFO

Title: 000020437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 Cl 1 N 3 S 2
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: -1613.83776871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9378 0.0002 0.0037 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3072 -89.5359 -85.9721 -0.0004 -0.0109 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1613.83776870 Eh
Zero-point correction 0.108982 Eh
Thermal correction to Energy 0.121341 Eh
Thermal correction to Enthalpy 0.122285 Eh
Thermal correction to Gibbs Free Energy 0.068697 Eh
Sum of electronic and zero-point Energies -1613.728786 Eh
Sum of electronic and thermal Energies -1613.716428 Eh
Sum of electronic and thermal Enthalpies -1613.715484 Eh
Sum of electronic and thermal Free Energies -1613.769071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9378 0.0000 0.0017 5.9378

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5497 -89.5359 -85.9721 0.0000 -0.0071 -0.0009

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