GENERAL INFO

Title: 000236639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136244
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: -1001.07351963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8676 1.3549 -0.0027 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4580 -83.4218 -88.5692 -21.8975 -0.0012 0.0089

JOB |

Energies

Energy Value Units
SCF Done: -1001.07351931 Eh
Zero-point correction 0.156241 Eh
Thermal correction to Energy 0.168393 Eh
Thermal correction to Enthalpy 0.169337 Eh
Thermal correction to Gibbs Free Energy 0.115762 Eh
Sum of electronic and zero-point Energies -1000.917279 Eh
Sum of electronic and thermal Energies -1000.905126 Eh
Sum of electronic and thermal Enthalpies -1000.904182 Eh
Sum of electronic and thermal Free Energies -1000.957757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8713 -1.3498 0.0019 2.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7596 -83.5714 -88.5692 22.4635 0.0048 0.0003

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