GENERAL INFO

Title: 000229084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N5O2
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: -735.841416010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4173 -5.5115 0.6242 7.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9742 -87.9157 -89.3488 11.6767 4.7154 1.8922

JOB |

Energies

Energy Value Units
SCF Done: -735.841443876 Eh
Zero-point correction 0.219448 Eh
Thermal correction to Energy 0.235119 Eh
Thermal correction to Enthalpy 0.236063 Eh
Thermal correction to Gibbs Free Energy 0.176557 Eh
Sum of electronic and zero-point Energies -735.621996 Eh
Sum of electronic and thermal Energies -735.606325 Eh
Sum of electronic and thermal Enthalpies -735.605381 Eh
Sum of electronic and thermal Free Energies -735.664887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8655 5.0529 -1.0358 7.0907

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8588 -86.4942 -90.1470 10.9124 -6.8940 -1.1140

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