GENERAL INFO

Title: 000223905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3
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: -400.153901491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7725 2.0575 0.9937 2.8917

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.5680 -52.4738 -57.0670 1.5575 2.6163 3.0643

JOB |

Energies

Energy Value Units
SCF Done: -400.153861834 Eh
Zero-point correction 0.192577 Eh
Thermal correction to Energy 0.201785 Eh
Thermal correction to Enthalpy 0.202729 Eh
Thermal correction to Gibbs Free Energy 0.157168 Eh
Sum of electronic and zero-point Energies -399.961285 Eh
Sum of electronic and thermal Energies -399.952077 Eh
Sum of electronic and thermal Enthalpies -399.951133 Eh
Sum of electronic and thermal Free Energies -399.996694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8975 1.7980 1.2358 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4071 -54.1057 -56.0380 1.2213 1.5167 3.5860

Report data Creative Commons License
This HTML file Creative Commons License