GENERAL INFO

Title: 000155598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 3
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: -321.586811804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9598 -3.8126 0.9216 4.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9935 -45.9012 -42.7644 -5.2597 1.3863 0.8723

JOB |

Energies

Energy Value Units
SCF Done: -321.586825634 Eh
Zero-point correction 0.134226 Eh
Thermal correction to Energy 0.141588 Eh
Thermal correction to Enthalpy 0.142532 Eh
Thermal correction to Gibbs Free Energy 0.102302 Eh
Sum of electronic and zero-point Energies -321.452600 Eh
Sum of electronic and thermal Energies -321.445238 Eh
Sum of electronic and thermal Enthalpies -321.444293 Eh
Sum of electronic and thermal Free Energies -321.484523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9559 3.9099 -0.3354 4.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2533 -46.4668 -42.6098 -5.7806 0.3420 0.6756

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