GENERAL INFO

Title: 000246750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O2
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: -561.685082909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6947 -2.4817 -0.0007 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4666 -52.6924 -63.4747 12.0645 -0.0021 0.0022

JOB |

Energies

Energy Value Units
SCF Done: -561.685079446 Eh
Zero-point correction 0.097916 Eh
Thermal correction to Energy 0.107412 Eh
Thermal correction to Enthalpy 0.108356 Eh
Thermal correction to Gibbs Free Energy 0.062834 Eh
Sum of electronic and zero-point Energies -561.587164 Eh
Sum of electronic and thermal Energies -561.577667 Eh
Sum of electronic and thermal Enthalpies -561.576723 Eh
Sum of electronic and thermal Free Energies -561.622245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7431 -2.4480 0.0007 3.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8327 -53.1995 -63.4746 -12.8918 -0.0019 -0.0025

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