GENERAL INFO

Title: 000283040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6ClN3OS
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: -1291.00642281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7255 0.9975 1.5607 1.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2054 -81.4701 -86.2918 4.8487 7.0238 -6.0382

JOB |

Energies

Energy Value Units
SCF Done: -1291.00638655 Eh
Zero-point correction 0.113328 Eh
Thermal correction to Energy 0.124671 Eh
Thermal correction to Enthalpy 0.125615 Eh
Thermal correction to Gibbs Free Energy 0.074170 Eh
Sum of electronic and zero-point Energies -1290.893059 Eh
Sum of electronic and thermal Energies -1290.881715 Eh
Sum of electronic and thermal Enthalpies -1290.880771 Eh
Sum of electronic and thermal Free Energies -1290.932216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3507 1.9579 -0.0021 1.9891

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0595 -91.1448 -77.3895 3.3827 -0.0068 0.0025

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