GENERAL INFO

Title: 000034900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -531.565819155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6405 -1.4255 -0.4513 2.2197

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4647 -66.0097 -73.3150 -4.6887 -0.3572 0.3951

JOB |

Energies

Energy Value Units
SCF Done: -531.565786143 Eh
Zero-point correction 0.218070 Eh
Thermal correction to Energy 0.231460 Eh
Thermal correction to Enthalpy 0.232404 Eh
Thermal correction to Gibbs Free Energy 0.175876 Eh
Sum of electronic and zero-point Energies -531.347716 Eh
Sum of electronic and thermal Energies -531.334326 Eh
Sum of electronic and thermal Enthalpies -531.333382 Eh
Sum of electronic and thermal Free Energies -531.389910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9539 -0.8655 0.5992 2.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1506 -68.6000 -73.2348 3.6629 -1.0835 -0.6468

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