GENERAL INFO

Title: 000224228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N4O2
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: -523.472541564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0052 -0.7097 -0.1988 0.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7829 -70.9488 -54.7670 -1.8289 7.2615 -4.8760

JOB |

Energies

Energy Value Units
SCF Done: -523.472574489 Eh
Zero-point correction 0.088625 Eh
Thermal correction to Energy 0.098669 Eh
Thermal correction to Enthalpy 0.099613 Eh
Thermal correction to Gibbs Free Energy 0.050643 Eh
Sum of electronic and zero-point Energies -523.383949 Eh
Sum of electronic and thermal Energies -523.373906 Eh
Sum of electronic and thermal Enthalpies -523.372961 Eh
Sum of electronic and thermal Free Energies -523.421931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0319 -0.7366 0.0051 0.7373

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1348 -72.4865 -54.0659 -0.0485 8.2600 -0.2392

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