GENERAL INFO

Title: 000188318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117897
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: -401.296453510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9408 -1.5993 0.9063 2.6732

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6680 -53.3413 -56.4552 3.8844 -3.5043 2.7576

JOB |

Energies

Energy Value Units
SCF Done: -401.296478062 Eh
Zero-point correction 0.216745 Eh
Thermal correction to Energy 0.226097 Eh
Thermal correction to Enthalpy 0.227041 Eh
Thermal correction to Gibbs Free Energy 0.183512 Eh
Sum of electronic and zero-point Energies -401.079733 Eh
Sum of electronic and thermal Energies -401.070381 Eh
Sum of electronic and thermal Enthalpies -401.069437 Eh
Sum of electronic and thermal Free Energies -401.112966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1897 2.4967 0.9368 2.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0551 -58.9940 -56.6397 1.5112 0.4745 -4.5944

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