GENERAL INFO

Title: 000267351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O5
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: -1076.68754865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8978 1.6767 7.4425 13.3028

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8627 -114.5980 -122.0332 -8.8762 -36.5736 -10.7167

JOB |

Energies

Energy Value Units
SCF Done: -1076.68752753 Eh
Zero-point correction 0.273301 Eh
Thermal correction to Energy 0.292839 Eh
Thermal correction to Enthalpy 0.293783 Eh
Thermal correction to Gibbs Free Energy 0.225345 Eh
Sum of electronic and zero-point Energies -1076.414226 Eh
Sum of electronic and thermal Energies -1076.394688 Eh
Sum of electronic and thermal Enthalpies -1076.393744 Eh
Sum of electronic and thermal Free Energies -1076.462183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6063 6.4139 1.0526 13.3024

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8244 -112.5318 -114.8702 33.7010 13.2906 -6.9712

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