GENERAL INFO

Title: 000259833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4OS
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: -1001.08588452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7450 -5.1541 -0.9061 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8607 -102.5695 -89.2902 -5.5901 -2.6467 -3.3804

JOB |

Energies

Energy Value Units
SCF Done: -1001.08586150 Eh
Zero-point correction 0.157124 Eh
Thermal correction to Energy 0.169899 Eh
Thermal correction to Enthalpy 0.170844 Eh
Thermal correction to Gibbs Free Energy 0.115440 Eh
Sum of electronic and zero-point Energies -1000.928738 Eh
Sum of electronic and thermal Energies -1000.915962 Eh
Sum of electronic and thermal Enthalpies -1000.915018 Eh
Sum of electronic and thermal Free Energies -1000.970421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8853 -5.2112 0.0020 5.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7490 -104.4375 -88.6187 9.0063 0.0035 0.0011

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