GENERAL INFO

Title: 000245687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152257
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: -679.467820448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.6792 -0.0002 9.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2033 -75.3599 -82.1327 0.0005 -0.0653 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -679.467820452 Eh
Zero-point correction 0.180087 Eh
Thermal correction to Energy 0.191935 Eh
Thermal correction to Enthalpy 0.192879 Eh
Thermal correction to Gibbs Free Energy 0.139297 Eh
Sum of electronic and zero-point Energies -679.287733 Eh
Sum of electronic and thermal Energies -679.275886 Eh
Sum of electronic and thermal Enthalpies -679.274941 Eh
Sum of electronic and thermal Free Energies -679.328524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -9.6792 0.0005 9.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2034 -76.5543 -82.1326 0.0000 -0.0628 0.0010

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