GENERAL INFO

Title: 000147480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78008
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: -525.966064978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5986 -0.6369 -2.5496 2.6953

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7873 -49.2791 -58.9219 1.3637 -3.0376 -0.4144

JOB |

Energies

Energy Value Units
SCF Done: -525.966069069 Eh
Zero-point correction 0.134822 Eh
Thermal correction to Energy 0.146025 Eh
Thermal correction to Enthalpy 0.146969 Eh
Thermal correction to Gibbs Free Energy 0.096089 Eh
Sum of electronic and zero-point Energies -525.831247 Eh
Sum of electronic and thermal Energies -525.820044 Eh
Sum of electronic and thermal Enthalpies -525.819100 Eh
Sum of electronic and thermal Free Energies -525.869980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6422 -0.4436 2.5797 2.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1395 -49.2888 -58.7606 0.6059 -2.5889 -0.0239

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