GENERAL INFO

Title: 000118593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 15 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: -363.249382372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3564 -0.7012 2.6876 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4978 -52.8825 -51.0121 1.9485 -1.5779 2.1688

JOB |

Energies

Energy Value Units
SCF Done: -363.249369261 Eh
Zero-point correction 0.207530 Eh
Thermal correction to Energy 0.218704 Eh
Thermal correction to Enthalpy 0.219649 Eh
Thermal correction to Gibbs Free Energy 0.170324 Eh
Sum of electronic and zero-point Energies -363.041839 Eh
Sum of electronic and thermal Energies -363.030665 Eh
Sum of electronic and thermal Enthalpies -363.029721 Eh
Sum of electronic and thermal Free Energies -363.079045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3680 -0.5491 -2.7212 2.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4997 -52.6210 -51.6478 -1.8888 -1.6325 -2.3256

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