GENERAL INFO

Title: 000000275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 4 O 3
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: -641.592534727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9501 2.4891 -0.4297 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2571 -63.7138 -69.2840 -1.7978 3.3187 -0.6070

JOB |

Energies

Energy Value Units
SCF Done: -641.592543026 Eh
Zero-point correction 0.191275 Eh
Thermal correction to Energy 0.205579 Eh
Thermal correction to Enthalpy 0.206523 Eh
Thermal correction to Gibbs Free Energy 0.148155 Eh
Sum of electronic and zero-point Energies -641.401268 Eh
Sum of electronic and thermal Energies -641.386964 Eh
Sum of electronic and thermal Enthalpies -641.386020 Eh
Sum of electronic and thermal Free Energies -641.444388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0242 2.4210 -0.4737 3.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2385 -64.1128 -69.2820 -1.4848 3.3251 -0.5632

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