GENERAL INFO

Title: 000150088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100168
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: -401.293219446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5502 0.3924 0.0354 1.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3455 -57.6696 -56.3901 -1.3563 -3.5618 0.6831

JOB |

Energies

Energy Value Units
SCF Done: -401.293200809 Eh
Zero-point correction 0.209708 Eh
Thermal correction to Energy 0.221735 Eh
Thermal correction to Enthalpy 0.222679 Eh
Thermal correction to Gibbs Free Energy 0.170957 Eh
Sum of electronic and zero-point Energies -401.083493 Eh
Sum of electronic and thermal Energies -401.071466 Eh
Sum of electronic and thermal Enthalpies -401.070522 Eh
Sum of electronic and thermal Free Energies -401.122244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5685 0.2965 0.0967 1.5992

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2977 -57.8580 -56.1952 -0.5342 -3.7834 0.2774

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