GENERAL INFO

Title: 000253216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O2
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: -527.188725941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1697 -0.2557 -0.4323 7.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8554 -56.0738 -59.9549 5.5808 6.8340 -2.8226

JOB |

Energies

Energy Value Units
SCF Done: -527.188731055 Eh
Zero-point correction 0.158703 Eh
Thermal correction to Energy 0.170489 Eh
Thermal correction to Enthalpy 0.171433 Eh
Thermal correction to Gibbs Free Energy 0.120668 Eh
Sum of electronic and zero-point Energies -527.030028 Eh
Sum of electronic and thermal Energies -527.018242 Eh
Sum of electronic and thermal Enthalpies -527.017298 Eh
Sum of electronic and thermal Free Energies -527.068063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1148 0.9973 0.2058 7.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7047 -57.1022 -59.5963 -4.9315 -6.9080 -3.3187

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