GENERAL INFO

Title: 000233741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4S3
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: -1721.80698779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0317 -3.6692 0.0004 3.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5537 -106.7415 -109.6456 -0.2177 -34.3939 -0.0522

JOB |

Energies

Energy Value Units
SCF Done: -1721.80700092 Eh
Zero-point correction 0.151026 Eh
Thermal correction to Energy 0.167940 Eh
Thermal correction to Enthalpy 0.168884 Eh
Thermal correction to Gibbs Free Energy 0.100906 Eh
Sum of electronic and zero-point Energies -1721.655975 Eh
Sum of electronic and thermal Energies -1721.639061 Eh
Sum of electronic and thermal Enthalpies -1721.638117 Eh
Sum of electronic and thermal Free Energies -1721.706095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0332 -3.6688 -0.0525 3.6693

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4830 -105.2626 -111.7186 0.2855 -35.3976 0.0073

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