GENERAL INFO

Title: 000279029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175696
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N5
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: -816.350822954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5104 -0.0516 -0.2377 0.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8823 -115.6668 -105.9110 -0.4036 0.4583 1.1151

JOB |

Energies

Energy Value Units
SCF Done: -816.350822217 Eh
Zero-point correction 0.288055 Eh
Thermal correction to Energy 0.306386 Eh
Thermal correction to Enthalpy 0.307330 Eh
Thermal correction to Gibbs Free Energy 0.240819 Eh
Sum of electronic and zero-point Energies -816.062767 Eh
Sum of electronic and thermal Energies -816.044436 Eh
Sum of electronic and thermal Enthalpies -816.043492 Eh
Sum of electronic and thermal Free Energies -816.110003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5188 0.2244 -0.0198 0.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9482 -105.7410 -115.7980 -1.1817 -0.0427 -0.0858

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