GENERAL INFO

Title: 000247619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12N4O2
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: -566.345805352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6865 -0.0073 0.4238 0.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5376 -78.3572 -62.3199 20.5484 -4.1548 -1.2072

JOB |

Energies

Energy Value Units
SCF Done: -566.345817202 Eh
Zero-point correction 0.184644 Eh
Thermal correction to Energy 0.197420 Eh
Thermal correction to Enthalpy 0.198364 Eh
Thermal correction to Gibbs Free Energy 0.144636 Eh
Sum of electronic and zero-point Energies -566.161173 Eh
Sum of electronic and thermal Energies -566.148398 Eh
Sum of electronic and thermal Enthalpies -566.147453 Eh
Sum of electronic and thermal Free Energies -566.201182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5956 0.0339 0.5433 0.8069

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9541 -77.4914 -63.3718 21.1076 3.1811 -1.4502

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