GENERAL INFO

Title: 000258170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4OS
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: -1039.12503210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1428 11.5939 -2.6596 12.3032

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8673 -88.6277 -95.3127 11.5680 -11.9855 -0.5284

JOB |

Energies

Energy Value Units
SCF Done: -1039.12502906 Eh
Zero-point correction 0.162683 Eh
Thermal correction to Energy 0.176913 Eh
Thermal correction to Enthalpy 0.177857 Eh
Thermal correction to Gibbs Free Energy 0.120161 Eh
Sum of electronic and zero-point Energies -1038.962346 Eh
Sum of electronic and thermal Energies -1038.948116 Eh
Sum of electronic and thermal Enthalpies -1038.947172 Eh
Sum of electronic and thermal Free Energies -1039.004869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5256 -11.9547 1.4375 12.3029

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8739 -97.6662 -94.7635 20.4213 6.6280 0.3076

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