GENERAL INFO

Title: 000080156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -378.092664810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0439 -0.2058 -2.2659 2.2757

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8471 -53.7197 -43.8794 -0.1596 -0.0045 1.0577

JOB |

Energies

Energy Value Units
SCF Done: -378.092355015 Eh
Zero-point correction 0.176629 Eh
Thermal correction to Energy 0.185135 Eh
Thermal correction to Enthalpy 0.186079 Eh
Thermal correction to Gibbs Free Energy 0.143833 Eh
Sum of electronic and zero-point Energies -377.915726 Eh
Sum of electronic and thermal Energies -377.907220 Eh
Sum of electronic and thermal Enthalpies -377.906276 Eh
Sum of electronic and thermal Free Energies -377.948522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0352 0.0296 -2.2761 2.2765

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9651 -53.7196 -43.2801 -0.0942 0.0334 -0.0074

Report data Creative Commons License
This HTML file Creative Commons License