GENERAL INFO

Title: 000276792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O2
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: -851.346032992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4811 -2.2012 -0.4795 5.9261

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0043 -104.2034 -98.3504 3.3162 -6.4860 8.5690

JOB |

Energies

Energy Value Units
SCF Done: -851.346026065 Eh
Zero-point correction 0.260592 Eh
Thermal correction to Energy 0.278842 Eh
Thermal correction to Enthalpy 0.279786 Eh
Thermal correction to Gibbs Free Energy 0.213016 Eh
Sum of electronic and zero-point Energies -851.085434 Eh
Sum of electronic and thermal Energies -851.067184 Eh
Sum of electronic and thermal Enthalpies -851.066240 Eh
Sum of electronic and thermal Free Energies -851.133010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4075 -2.2416 0.9265 5.9266

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2408 -94.4253 -109.0854 -1.4335 -8.3275 6.0556

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