GENERAL INFO

Title: 000019952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 N 4
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: -374.538073631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3989 -0.5629 -0.0012 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4086 -46.7460 -47.7820 -0.9617 -0.0039 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -374.538085647 Eh
Zero-point correction 0.107674 Eh
Thermal correction to Energy 0.114771 Eh
Thermal correction to Enthalpy 0.115715 Eh
Thermal correction to Gibbs Free Energy 0.076037 Eh
Sum of electronic and zero-point Energies -374.430412 Eh
Sum of electronic and thermal Energies -374.423315 Eh
Sum of electronic and thermal Enthalpies -374.422371 Eh
Sum of electronic and thermal Free Energies -374.462049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3880 -0.6249 0.0012 3.4452

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.2818 -46.6987 -47.7822 0.9917 -0.0030 -0.0014

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