GENERAL INFO

Title: 000052536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -646.917056542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9126 0.6019 -0.2818 5.9498

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5356 -82.7626 -88.0229 8.7356 -3.4899 3.3639

JOB |

Energies

Energy Value Units
SCF Done: -646.917065889 Eh
Zero-point correction 0.260821 Eh
Thermal correction to Energy 0.275235 Eh
Thermal correction to Enthalpy 0.276179 Eh
Thermal correction to Gibbs Free Energy 0.218271 Eh
Sum of electronic and zero-point Energies -646.656244 Eh
Sum of electronic and thermal Energies -646.641831 Eh
Sum of electronic and thermal Enthalpies -646.640887 Eh
Sum of electronic and thermal Free Energies -646.698795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9387 -0.3284 -0.1800 5.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8563 -81.6127 -90.0802 6.4486 4.9062 -1.5021

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