GENERAL INFO

Title: 000219784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5O
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: -659.573587705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5879 -1.1112 1.2838 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5437 -86.5386 -82.4815 4.4662 -6.0651 -2.1609

JOB |

Energies

Energy Value Units
SCF Done: -659.573589261 Eh
Zero-point correction 0.196409 Eh
Thermal correction to Energy 0.209371 Eh
Thermal correction to Enthalpy 0.210315 Eh
Thermal correction to Gibbs Free Energy 0.155843 Eh
Sum of electronic and zero-point Energies -659.377180 Eh
Sum of electronic and thermal Energies -659.364218 Eh
Sum of electronic and thermal Enthalpies -659.363274 Eh
Sum of electronic and thermal Free Energies -659.417746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6040 -1.0302 1.3061 3.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4165 -86.9036 -82.4038 3.5939 -5.9318 -1.8431

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