GENERAL INFO

Title: 000004523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 N 4 O 2
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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -566.947870186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1693 -3.7031 -2.8335 7.7332

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8787 -80.4541 -83.7424 5.3591 13.4148 3.8874

JOB |

Energies

Energy Value Units
SCF Done: -566.947830792 Eh
Zero-point correction 0.191975 Eh
Thermal correction to Energy 0.205542 Eh
Thermal correction to Enthalpy 0.206486 Eh
Thermal correction to Gibbs Free Energy 0.150187 Eh
Sum of electronic and zero-point Energies -566.755856 Eh
Sum of electronic and thermal Energies -566.742289 Eh
Sum of electronic and thermal Enthalpies -566.741344 Eh
Sum of electronic and thermal Free Energies -566.797644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5506 -5.5298 -0.3188 8.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7676 -81.6034 -83.5745 11.3037 10.2434 2.7071

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