GENERAL INFO

Title: 000250883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H6N4O2
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: -448.618258728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4030 3.2915 -0.2173 6.3304

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3428 -43.0800 -47.0880 -8.1940 -4.9517 2.0963

JOB |

Energies

Energy Value Units
SCF Done: -448.618260059 Eh
Zero-point correction 0.101904 Eh
Thermal correction to Energy 0.110150 Eh
Thermal correction to Enthalpy 0.111094 Eh
Thermal correction to Gibbs Free Energy 0.069388 Eh
Sum of electronic and zero-point Energies -448.516356 Eh
Sum of electronic and thermal Energies -448.508110 Eh
Sum of electronic and thermal Enthalpies -448.507166 Eh
Sum of electronic and thermal Free Energies -448.548872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2335 3.5135 -0.5807 6.3302

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5665 -43.9026 -47.1265 -8.9152 -4.2207 2.1686

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