GENERAL INFO

Title: 000094131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61964
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: -321.582276226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1293 3.1925 -0.5924 6.0706

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0642 -40.0267 -41.3691 4.0956 -1.3048 0.3323

JOB |

Energies

Energy Value Units
SCF Done: -321.582299974 Eh
Zero-point correction 0.132352 Eh
Thermal correction to Energy 0.141225 Eh
Thermal correction to Enthalpy 0.142169 Eh
Thermal correction to Gibbs Free Energy 0.099241 Eh
Sum of electronic and zero-point Energies -321.449948 Eh
Sum of electronic and thermal Energies -321.441075 Eh
Sum of electronic and thermal Enthalpies -321.440131 Eh
Sum of electronic and thermal Free Energies -321.483059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8605 3.3781 -1.3490 6.0709

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9415 -40.7482 -41.6869 -5.2930 2.4711 0.6510

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