GENERAL INFO

Title: 000170479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4
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: -494.623251245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4347 4.5179 0.2534 4.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3236 -70.4723 -69.7651 -8.8865 -12.6983 -0.1155

JOB |

Energies

Energy Value Units
SCF Done: -494.623256686 Eh
Zero-point correction 0.233645 Eh
Thermal correction to Energy 0.247897 Eh
Thermal correction to Enthalpy 0.248842 Eh
Thermal correction to Gibbs Free Energy 0.191151 Eh
Sum of electronic and zero-point Energies -494.389612 Eh
Sum of electronic and thermal Energies -494.375359 Eh
Sum of electronic and thermal Enthalpies -494.374415 Eh
Sum of electronic and thermal Free Energies -494.432106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 -4.5291 0.1301 4.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9973 -71.4163 -69.8990 -9.9211 12.4924 0.2252

Report data Creative Commons License
This HTML file Creative Commons License