GENERAL INFO

Title: 000299916
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187703
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: -666.749541465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1201 0.1662 -1.1186 2.4029

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3972 -101.4835 -90.8876 6.5283 0.1811 -0.4500

JOB |

Energies

Energy Value Units
SCF Done: -666.749455948 Eh
Zero-point correction 0.247161 Eh
Thermal correction to Energy 0.261388 Eh
Thermal correction to Enthalpy 0.262332 Eh
Thermal correction to Gibbs Free Energy 0.205584 Eh
Sum of electronic and zero-point Energies -666.502295 Eh
Sum of electronic and thermal Energies -666.488068 Eh
Sum of electronic and thermal Enthalpies -666.487124 Eh
Sum of electronic and thermal Free Energies -666.543872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1969 -0.3348 0.9147 2.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2786 -102.2491 -90.5302 -5.1258 0.8531 -1.1975

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