GENERAL INFO

Title: 000024858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -360.879207277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2289 -1.2564 1.2362 3.6787

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8841 -45.4486 -50.9941 1.6401 -0.0086 -2.8696

JOB |

Energies

Energy Value Units
SCF Done: -360.879203813 Eh
Zero-point correction 0.161236 Eh
Thermal correction to Energy 0.171163 Eh
Thermal correction to Enthalpy 0.172107 Eh
Thermal correction to Gibbs Free Energy 0.126150 Eh
Sum of electronic and zero-point Energies -360.717968 Eh
Sum of electronic and thermal Energies -360.708041 Eh
Sum of electronic and thermal Enthalpies -360.707097 Eh
Sum of electronic and thermal Free Energies -360.753054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2403 -1.3337 1.1195 3.6785

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3002 -45.2768 -51.1919 1.7043 0.5482 -2.6286

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