GENERAL INFO

Title: 000268002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O
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: -666.742078292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4608 4.4574 0.4790 6.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5956 -84.9499 -93.8654 -23.2910 -1.5246 0.3480

JOB |

Energies

Energy Value Units
SCF Done: -666.742062477 Eh
Zero-point correction 0.243453 Eh
Thermal correction to Energy 0.258625 Eh
Thermal correction to Enthalpy 0.259569 Eh
Thermal correction to Gibbs Free Energy 0.199844 Eh
Sum of electronic and zero-point Energies -666.498609 Eh
Sum of electronic and thermal Energies -666.483438 Eh
Sum of electronic and thermal Enthalpies -666.482494 Eh
Sum of electronic and thermal Free Energies -666.542218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4110 -4.5320 0.0342 6.3243

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1387 -85.4066 -93.8654 -23.0620 -0.0590 -0.0195

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