GENERAL INFO

Title: 000033891
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 5
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: -586.853512342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8643 2.4185 -0.0802 2.5696

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8732 -73.1012 -79.6280 -2.8896 0.0618 0.2417

JOB |

Energies

Energy Value Units
SCF Done: -586.853515204 Eh
Zero-point correction 0.233338 Eh
Thermal correction to Energy 0.246017 Eh
Thermal correction to Enthalpy 0.246961 Eh
Thermal correction to Gibbs Free Energy 0.192213 Eh
Sum of electronic and zero-point Energies -586.620177 Eh
Sum of electronic and thermal Energies -586.607498 Eh
Sum of electronic and thermal Enthalpies -586.606554 Eh
Sum of electronic and thermal Free Energies -586.661303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8933 -2.4079 0.0782 2.5695

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9918 -73.4045 -79.6268 3.1211 -0.0614 0.2413

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