GENERAL INFO

Title: 000299315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188156
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: -946.961176226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6551 -0.6104 -1.9961 2.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7473 -77.2134 -88.2709 2.9103 9.6661 2.9556

JOB |

Energies

Energy Value Units
SCF Done: -946.961205967 Eh
Zero-point correction 0.163806 Eh
Thermal correction to Energy 0.175675 Eh
Thermal correction to Enthalpy 0.176619 Eh
Thermal correction to Gibbs Free Energy 0.123237 Eh
Sum of electronic and zero-point Energies -946.797400 Eh
Sum of electronic and thermal Energies -946.785531 Eh
Sum of electronic and thermal Enthalpies -946.784587 Eh
Sum of electronic and thermal Free Energies -946.837969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7387 -1.1465 -1.7101 2.1874

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3863 -76.5016 -90.2784 4.6789 7.9578 -0.7918

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