GENERAL INFO

Title: 000277807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4O2
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: -564.059356855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3708 0.9507 2.1236 2.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2422 -61.7037 -65.6015 5.9685 -1.1328 -1.0027

JOB |

Energies

Energy Value Units
SCF Done: -564.059343574 Eh
Zero-point correction 0.143765 Eh
Thermal correction to Energy 0.154328 Eh
Thermal correction to Enthalpy 0.155272 Eh
Thermal correction to Gibbs Free Energy 0.106018 Eh
Sum of electronic and zero-point Energies -563.915579 Eh
Sum of electronic and thermal Energies -563.905016 Eh
Sum of electronic and thermal Enthalpies -563.904072 Eh
Sum of electronic and thermal Free Energies -563.953326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4832 1.3902 -1.7777 2.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9896 -63.1369 -65.5120 -5.3202 -0.8952 0.7556

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