GENERAL INFO

Title: 000259593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160111
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O8
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: -1229.53727472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3397 -1.6906 -3.8816 10.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1703 -133.4463 -136.5996 -5.6456 4.1533 -2.0617

JOB |

Energies

Energy Value Units
SCF Done: -1229.53725761 Eh
Zero-point correction 0.257014 Eh
Thermal correction to Energy 0.279068 Eh
Thermal correction to Enthalpy 0.280013 Eh
Thermal correction to Gibbs Free Energy 0.200743 Eh
Sum of electronic and zero-point Energies -1229.280244 Eh
Sum of electronic and thermal Energies -1229.258189 Eh
Sum of electronic and thermal Enthalpies -1229.257245 Eh
Sum of electronic and thermal Free Energies -1229.336514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4120 5.6832 -1.4440 10.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0971 -132.6769 -135.6081 1.7327 1.1783 3.5771

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