GENERAL INFO

Title: 000242633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H8N4O2
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: -487.906289855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -0.0184 1.1599 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7504 -46.3758 -53.4603 2.0999 0.0518 0.1464

JOB |

Energies

Energy Value Units
SCF Done: -487.906265950 Eh
Zero-point correction 0.130553 Eh
Thermal correction to Energy 0.141027 Eh
Thermal correction to Enthalpy 0.141971 Eh
Thermal correction to Gibbs Free Energy 0.093057 Eh
Sum of electronic and zero-point Energies -487.775713 Eh
Sum of electronic and thermal Energies -487.765239 Eh
Sum of electronic and thermal Enthalpies -487.764295 Eh
Sum of electronic and thermal Free Energies -487.813209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0062 0.0039 -1.1601 1.1601

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4301 -46.6938 -53.3582 -2.2519 0.0105 -0.0084

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