GENERAL INFO

Title: 000027840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4 O 2
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: -564.087784999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4414 -0.0003 -0.0007 1.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3668 -70.6380 -64.5487 -0.0071 -0.0027 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -564.087784994 Eh
Zero-point correction 0.143086 Eh
Thermal correction to Energy 0.153904 Eh
Thermal correction to Enthalpy 0.154848 Eh
Thermal correction to Gibbs Free Energy 0.106717 Eh
Sum of electronic and zero-point Energies -563.944699 Eh
Sum of electronic and thermal Energies -563.933881 Eh
Sum of electronic and thermal Enthalpies -563.932937 Eh
Sum of electronic and thermal Free Energies -563.981068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4414 0.0000 0.0007 1.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6053 -70.6380 -64.5487 0.0001 -0.0031 0.0005

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