GENERAL INFO

Title: 000245684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N4O4
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: -677.494448617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.1191 -0.0017 0.1191

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7747 -68.9160 -82.5551 -0.0037 0.5229 -0.0905

JOB |

Energies

Energy Value Units
SCF Done: -677.494354298 Eh
Zero-point correction 0.168099 Eh
Thermal correction to Energy 0.181885 Eh
Thermal correction to Enthalpy 0.182829 Eh
Thermal correction to Gibbs Free Energy 0.125733 Eh
Sum of electronic and zero-point Energies -677.326255 Eh
Sum of electronic and thermal Energies -677.312469 Eh
Sum of electronic and thermal Enthalpies -677.311525 Eh
Sum of electronic and thermal Free Energies -677.368622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0015 -0.0027 -0.1195 0.1195

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8222 -82.5112 -68.8019 1.0860 0.0006 0.0030

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