GENERAL INFO

Title: 000273339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O7
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: -1041.60235463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1688 1.4826 -5.1038 5.3175

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3181 -111.2119 -121.5841 0.4418 3.4826 -5.4483

JOB |

Energies

Energy Value Units
SCF Done: -1041.60232060 Eh
Zero-point correction 0.260124 Eh
Thermal correction to Energy 0.279801 Eh
Thermal correction to Enthalpy 0.280745 Eh
Thermal correction to Gibbs Free Energy 0.212000 Eh
Sum of electronic and zero-point Energies -1041.342196 Eh
Sum of electronic and thermal Energies -1041.322520 Eh
Sum of electronic and thermal Enthalpies -1041.321576 Eh
Sum of electronic and thermal Free Energies -1041.390321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0578 2.2210 -4.8309 5.3173

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2824 -110.0979 -122.0679 0.0898 3.3552 -3.5034

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