GENERAL INFO

Title: 000250652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10ClN3S
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: -1332.42861622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3900 2.2216 0.9353 7.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4794 -81.8346 -90.4157 -4.0489 1.6471 -0.3559

JOB |

Energies

Energy Value Units
SCF Done: -1332.42858217 Eh
Zero-point correction 0.175389 Eh
Thermal correction to Energy 0.187813 Eh
Thermal correction to Enthalpy 0.188757 Eh
Thermal correction to Gibbs Free Energy 0.133744 Eh
Sum of electronic and zero-point Energies -1332.253193 Eh
Sum of electronic and thermal Energies -1332.240769 Eh
Sum of electronic and thermal Enthalpies -1332.239825 Eh
Sum of electronic and thermal Free Energies -1332.294838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0951 -2.9726 1.1126 7.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7703 -82.0286 -90.3730 2.5622 -1.9698 0.1891

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