GENERAL INFO

Title: 000284833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O4
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: -714.443442323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4602 1.0424 -4.5187 5.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4218 -83.9411 -74.4619 -6.4553 -13.4342 5.9756

JOB |

Energies

Energy Value Units
SCF Done: -714.443425981 Eh
Zero-point correction 0.153412 Eh
Thermal correction to Energy 0.166204 Eh
Thermal correction to Enthalpy 0.167149 Eh
Thermal correction to Gibbs Free Energy 0.112845 Eh
Sum of electronic and zero-point Energies -714.290014 Eh
Sum of electronic and thermal Energies -714.277222 Eh
Sum of electronic and thermal Enthalpies -714.276277 Eh
Sum of electronic and thermal Free Energies -714.330581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3856 3.5736 3.0160 5.2495

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4302 -85.1883 -74.1657 -3.2236 -14.3027 3.1208

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