GENERAL INFO

Title: 000291385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O6
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: -1150.40813107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8063 -0.9925 -0.8695 6.9330

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2461 -146.9317 -129.2643 3.4785 2.3717 9.6586

JOB |

Energies

Energy Value Units
SCF Done: -1150.40805157 Eh
Zero-point correction 0.254005 Eh
Thermal correction to Energy 0.273625 Eh
Thermal correction to Enthalpy 0.274569 Eh
Thermal correction to Gibbs Free Energy 0.203415 Eh
Sum of electronic and zero-point Energies -1150.154046 Eh
Sum of electronic and thermal Energies -1150.134426 Eh
Sum of electronic and thermal Enthalpies -1150.133482 Eh
Sum of electronic and thermal Free Energies -1150.204637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7197 1.5680 0.6603 6.9318

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2479 -150.6027 -125.7006 -3.2649 -4.1878 0.4503

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