GENERAL INFO

Title: 000267904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N8O2
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: -742.277417665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5649 9.3160 -0.0076 9.9747

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1681 -82.8505 -79.1207 3.2647 0.0435 -0.0223

JOB |

Energies

Energy Value Units
SCF Done: -742.277430402 Eh
Zero-point correction 0.113317 Eh
Thermal correction to Energy 0.124172 Eh
Thermal correction to Enthalpy 0.125116 Eh
Thermal correction to Gibbs Free Energy 0.076472 Eh
Sum of electronic and zero-point Energies -742.164114 Eh
Sum of electronic and thermal Energies -742.153259 Eh
Sum of electronic and thermal Enthalpies -742.152315 Eh
Sum of electronic and thermal Free Energies -742.200959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0841 9.1001 0.0082 9.9746

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4784 -84.0431 -79.1207 -3.2748 0.0396 0.0251

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