GENERAL INFO

Title: 000271257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172193
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: -679.383046931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9551 0.0000 1.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0365 -70.6409 -83.5301 0.0000 0.9449 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -679.383060670 Eh
Zero-point correction 0.182247 Eh
Thermal correction to Energy 0.195890 Eh
Thermal correction to Enthalpy 0.196834 Eh
Thermal correction to Gibbs Free Energy 0.142148 Eh
Sum of electronic and zero-point Energies -679.200813 Eh
Sum of electronic and thermal Energies -679.187171 Eh
Sum of electronic and thermal Enthalpies -679.186227 Eh
Sum of electronic and thermal Free Energies -679.240913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.9549 0.0000 1.9549

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0784 -69.9801 -83.4880 0.0000 1.1866 0.0000

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