GENERAL INFO

Title: 000281996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N4O
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: -722.048801544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6271 3.9389 0.6199 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8199 -99.3302 -98.1653 -20.2963 -4.2384 0.6252

JOB |

Energies

Energy Value Units
SCF Done: -722.048774823 Eh
Zero-point correction 0.260484 Eh
Thermal correction to Energy 0.277783 Eh
Thermal correction to Enthalpy 0.278727 Eh
Thermal correction to Gibbs Free Energy 0.212808 Eh
Sum of electronic and zero-point Energies -721.788290 Eh
Sum of electronic and thermal Energies -721.770992 Eh
Sum of electronic and thermal Enthalpies -721.770048 Eh
Sum of electronic and thermal Free Energies -721.835967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7945 3.7735 -0.6456 5.3902

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7625 -101.4753 -98.3562 18.4983 -3.9974 0.1605

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