GENERAL INFO

Title: 000278377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N5O4
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: -1078.89639248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9031 2.0051 -1.7666 4.7303

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4909 -131.5624 -145.4059 -1.2942 0.6911 8.9986

JOB |

Energies

Energy Value Units
SCF Done: -1078.89636079 Eh
Zero-point correction 0.300614 Eh
Thermal correction to Energy 0.321924 Eh
Thermal correction to Enthalpy 0.322868 Eh
Thermal correction to Gibbs Free Energy 0.247868 Eh
Sum of electronic and zero-point Energies -1078.595747 Eh
Sum of electronic and thermal Energies -1078.574437 Eh
Sum of electronic and thermal Enthalpies -1078.573493 Eh
Sum of electronic and thermal Free Energies -1078.648493 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0841 -2.2283 0.8514 4.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5002 -148.9895 -126.8112 2.8582 2.2658 -2.2838

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