GENERAL INFO

Title: 000088328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 4
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: -491.031310143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5378 0.1535 -1.9814 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5444 -67.0243 -65.4841 2.4911 -8.7731 -1.0350

JOB |

Energies

Energy Value Units
SCF Done: -491.031328850 Eh
Zero-point correction 0.166727 Eh
Thermal correction to Energy 0.177618 Eh
Thermal correction to Enthalpy 0.178562 Eh
Thermal correction to Gibbs Free Energy 0.128473 Eh
Sum of electronic and zero-point Energies -490.864601 Eh
Sum of electronic and thermal Energies -490.853711 Eh
Sum of electronic and thermal Enthalpies -490.852767 Eh
Sum of electronic and thermal Free Energies -490.902855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4845 2.1046 0.0424 4.9540

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7717 -65.2588 -67.3834 8.5369 0.1897 -0.0032

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