GENERAL INFO

Title: 000104963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 4 O 1
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: -373.516465543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2077 1.2321 -0.2094 3.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9016 -37.4317 -42.4441 9.5137 0.4274 -0.5574

JOB |

Energies

Energy Value Units
SCF Done: -373.516486796 Eh
Zero-point correction 0.097816 Eh
Thermal correction to Energy 0.105358 Eh
Thermal correction to Enthalpy 0.106302 Eh
Thermal correction to Gibbs Free Energy 0.066415 Eh
Sum of electronic and zero-point Energies -373.418671 Eh
Sum of electronic and thermal Energies -373.411129 Eh
Sum of electronic and thermal Enthalpies -373.410185 Eh
Sum of electronic and thermal Free Energies -373.450072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3084 -0.9526 0.0094 3.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5765 -39.0772 -42.3875 -9.8612 0.0610 -0.0413

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