GENERAL INFO

Title: 000283441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3OS
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: -947.001170651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3862 -8.1170 -2.2982 8.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2059 -81.4793 -86.4593 7.9777 3.8756 -0.4900

JOB |

Energies

Energy Value Units
SCF Done: -947.001171620 Eh
Zero-point correction 0.163234 Eh
Thermal correction to Energy 0.175182 Eh
Thermal correction to Enthalpy 0.176127 Eh
Thermal correction to Gibbs Free Energy 0.124415 Eh
Sum of electronic and zero-point Energies -946.837937 Eh
Sum of electronic and thermal Energies -946.825989 Eh
Sum of electronic and thermal Enthalpies -946.825045 Eh
Sum of electronic and thermal Free Energies -946.876757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6245 -8.4214 0.0008 8.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1165 -86.3242 -85.9994 11.1731 -0.0136 0.0171

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