GENERAL INFO

Title: 000134609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -526.030784828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5637 -0.2199 -0.3371 5.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8420 -58.3288 -60.9561 -5.6553 1.9219 -0.5092

JOB |

Energies

Energy Value Units
SCF Done: -526.030775817 Eh
Zero-point correction 0.135696 Eh
Thermal correction to Energy 0.146930 Eh
Thermal correction to Enthalpy 0.147875 Eh
Thermal correction to Gibbs Free Energy 0.098169 Eh
Sum of electronic and zero-point Energies -525.895080 Eh
Sum of electronic and thermal Energies -525.883845 Eh
Sum of electronic and thermal Enthalpies -525.882901 Eh
Sum of electronic and thermal Free Energies -525.932607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5693 0.3145 0.0025 5.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.3077 -58.4715 -61.0752 -4.8833 0.0219 0.0030

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