GENERAL INFO

Title: 000001175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -636.926249509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0752 3.3867 0.0000 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1225 -64.7054 -68.4511 2.5634 -0.0008 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -636.926249428 Eh
Zero-point correction 0.106671 Eh
Thermal correction to Energy 0.115841 Eh
Thermal correction to Enthalpy 0.116785 Eh
Thermal correction to Gibbs Free Energy 0.072214 Eh
Sum of electronic and zero-point Energies -636.819579 Eh
Sum of electronic and thermal Energies -636.810408 Eh
Sum of electronic and thermal Enthalpies -636.809464 Eh
Sum of electronic and thermal Free Energies -636.854035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0981 -3.3861 0.0000 3.3875

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0843 -64.7918 -68.4511 -2.7935 0.0008 -0.0002

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