GENERAL INFO

Title: 000246524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3
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: -400.125099348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5255 0.3436 -0.2443 3.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7905 -49.7775 -56.3567 6.6614 6.3408 -1.8633

JOB |

Energies

Energy Value Units
SCF Done: -400.125091709 Eh
Zero-point correction 0.191335 Eh
Thermal correction to Energy 0.201816 Eh
Thermal correction to Enthalpy 0.202760 Eh
Thermal correction to Gibbs Free Energy 0.154990 Eh
Sum of electronic and zero-point Energies -399.933756 Eh
Sum of electronic and thermal Energies -399.923276 Eh
Sum of electronic and thermal Enthalpies -399.922332 Eh
Sum of electronic and thermal Free Energies -399.970102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5060 -0.5385 -0.1554 3.5505

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4555 -50.4488 -56.7250 7.0853 -6.3622 2.2584

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