GENERAL INFO

Title: 000139457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -401.301888694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7058 -2.4926 0.6595 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9136 -57.3825 -57.2676 -1.1534 1.9625 1.2731

JOB |

Energies

Energy Value Units
SCF Done: -401.301870038 Eh
Zero-point correction 0.210068 Eh
Thermal correction to Energy 0.222297 Eh
Thermal correction to Enthalpy 0.223241 Eh
Thermal correction to Gibbs Free Energy 0.172904 Eh
Sum of electronic and zero-point Energies -401.091802 Eh
Sum of electronic and thermal Energies -401.079574 Eh
Sum of electronic and thermal Enthalpies -401.078629 Eh
Sum of electronic and thermal Free Energies -401.128966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3574 -2.6467 0.1209 2.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2418 -58.6191 -57.0583 -0.5599 0.3267 1.3703

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