GENERAL INFO

Title: 000261582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O2
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: -719.839140305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2570 1.0064 0.7071 3.4815

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1809 -93.7893 -81.8050 -1.9364 -0.8031 -1.0821

JOB |

Energies

Energy Value Units
SCF Done: -719.839133944 Eh
Zero-point correction 0.235390 Eh
Thermal correction to Energy 0.250166 Eh
Thermal correction to Enthalpy 0.251110 Eh
Thermal correction to Gibbs Free Energy 0.192929 Eh
Sum of electronic and zero-point Energies -719.603744 Eh
Sum of electronic and thermal Energies -719.588968 Eh
Sum of electronic and thermal Enthalpies -719.588024 Eh
Sum of electronic and thermal Free Energies -719.646205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3925 0.6182 0.4771 3.4812

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8267 -93.9552 -82.0885 -2.1625 -1.0349 -1.4477

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