GENERAL INFO

Title: 000142310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -477.420405536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6906 0.0001 0.0003 1.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1926 -71.1828 -71.1794 -0.0013 -0.0031 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -477.420545336 Eh
Zero-point correction 0.230669 Eh
Thermal correction to Energy 0.239081 Eh
Thermal correction to Enthalpy 0.240025 Eh
Thermal correction to Gibbs Free Energy 0.198443 Eh
Sum of electronic and zero-point Energies -477.189877 Eh
Sum of electronic and thermal Energies -477.181464 Eh
Sum of electronic and thermal Enthalpies -477.180520 Eh
Sum of electronic and thermal Free Energies -477.222102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6907 -0.0006 0.0001 1.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3321 -71.1793 -71.1809 0.0000 -0.0001 -0.0018

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