GENERAL INFO

Title: 000292486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181092
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: -564.079188851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0047 1.9036 -0.0008 2.1525

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8728 -73.2302 -64.5719 -6.0987 -0.0090 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -564.079183928 Eh
Zero-point correction 0.142599 Eh
Thermal correction to Energy 0.153622 Eh
Thermal correction to Enthalpy 0.154566 Eh
Thermal correction to Gibbs Free Energy 0.104779 Eh
Sum of electronic and zero-point Energies -563.936585 Eh
Sum of electronic and thermal Energies -563.925562 Eh
Sum of electronic and thermal Enthalpies -563.924618 Eh
Sum of electronic and thermal Free Energies -563.974405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 -1.8824 0.0008 2.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8502 -73.4550 -64.5719 5.1514 0.0088 0.0025

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