GENERAL INFO

Title: 000121135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -375.717817413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3008 -3.0859 -1.1344 8.9282

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6615 -40.3475 -49.9911 1.5520 2.2370 -0.0188

JOB |

Energies

Energy Value Units
SCF Done: -375.717826308 Eh
Zero-point correction 0.127653 Eh
Thermal correction to Energy 0.137124 Eh
Thermal correction to Enthalpy 0.138068 Eh
Thermal correction to Gibbs Free Energy 0.093177 Eh
Sum of electronic and zero-point Energies -375.590173 Eh
Sum of electronic and thermal Energies -375.580703 Eh
Sum of electronic and thermal Enthalpies -375.579758 Eh
Sum of electronic and thermal Free Energies -375.624649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4039 3.0140 0.0245 8.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3305 -40.4748 -49.5840 -2.2196 -0.0116 0.0347

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