GENERAL INFO

Title: 000258125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O3
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: -1003.78332612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8798 0.8216 -0.1297 3.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4556 -125.4056 -124.9268 -7.4988 -0.6693 -2.0885

JOB |

Energies

Energy Value Units
SCF Done: -1003.78323338 Eh
Zero-point correction 0.297785 Eh
Thermal correction to Energy 0.318991 Eh
Thermal correction to Enthalpy 0.319935 Eh
Thermal correction to Gibbs Free Energy 0.244777 Eh
Sum of electronic and zero-point Energies -1003.485448 Eh
Sum of electronic and thermal Energies -1003.464243 Eh
Sum of electronic and thermal Enthalpies -1003.463299 Eh
Sum of electronic and thermal Free Energies -1003.538457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8662 0.8932 0.0054 3.9680

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8904 -124.5115 -125.6737 7.6673 -1.8563 2.0403

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