GENERAL INFO

Title: 000131268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -661.722998792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7642 -0.4115 -1.3234 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1227 -87.8912 -90.8359 1.2827 -2.1880 -0.9632

JOB |

Energies

Energy Value Units
SCF Done: -661.723016380 Eh
Zero-point correction 0.228457 Eh
Thermal correction to Energy 0.240370 Eh
Thermal correction to Enthalpy 0.241314 Eh
Thermal correction to Gibbs Free Energy 0.189809 Eh
Sum of electronic and zero-point Energies -661.494560 Eh
Sum of electronic and thermal Energies -661.482646 Eh
Sum of electronic and thermal Enthalpies -661.481702 Eh
Sum of electronic and thermal Free Energies -661.533208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7922 0.1900 -1.3568 1.5826

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0198 -87.6307 -90.9914 1.7711 2.2250 0.4588

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