GENERAL INFO

Title: 000283569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N4O
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: -372.372977269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9220 -4.1251 0.0646 8.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4971 -36.7304 -41.7811 4.9761 -1.2901 0.1116

JOB |

Energies

Energy Value Units
SCF Done: -372.372978477 Eh
Zero-point correction 0.078420 Eh
Thermal correction to Energy 0.084510 Eh
Thermal correction to Enthalpy 0.085454 Eh
Thermal correction to Gibbs Free Energy 0.048865 Eh
Sum of electronic and zero-point Energies -372.294558 Eh
Sum of electronic and thermal Energies -372.288468 Eh
Sum of electronic and thermal Enthalpies -372.287524 Eh
Sum of electronic and thermal Free Energies -372.324114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8132 4.2971 -0.2249 8.0582

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.2241 -37.6353 -41.7654 -5.7328 1.2927 -0.1765

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