GENERAL INFO

Title: 000295891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N6O
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: -713.724165831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 -3.8037 0.2254 3.8160

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7519 -63.3901 -90.9693 8.6605 1.6210 -5.5803

JOB |

Energies

Energy Value Units
SCF Done: -713.724159768 Eh
Zero-point correction 0.190666 Eh
Thermal correction to Energy 0.204746 Eh
Thermal correction to Enthalpy 0.205690 Eh
Thermal correction to Gibbs Free Energy 0.150171 Eh
Sum of electronic and zero-point Energies -713.533494 Eh
Sum of electronic and thermal Energies -713.519414 Eh
Sum of electronic and thermal Enthalpies -713.518470 Eh
Sum of electronic and thermal Free Energies -713.573989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3373 3.7843 0.3536 3.8158

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5152 -61.4567 -91.5274 -7.1085 -2.8657 0.1469

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