GENERAL INFO

Title: 000227484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O2
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: -679.471742610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2291 4.0261 -0.0007 5.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0054 -88.3462 -81.2306 -10.3507 -0.0009 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -679.471744675 Eh
Zero-point correction 0.183575 Eh
Thermal correction to Energy 0.195815 Eh
Thermal correction to Enthalpy 0.196759 Eh
Thermal correction to Gibbs Free Energy 0.145279 Eh
Sum of electronic and zero-point Energies -679.288170 Eh
Sum of electronic and thermal Energies -679.275929 Eh
Sum of electronic and thermal Enthalpies -679.274985 Eh
Sum of electronic and thermal Free Energies -679.326466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5140 3.7803 0.0007 5.1613

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5170 -90.3824 -81.2302 9.3817 -0.0006 0.0009

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