GENERAL INFO

Title: 000277610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O2
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: -743.137717079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1783 2.8184 -2.9764 4.6419

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5333 -105.4132 -99.0157 -14.3573 11.2548 4.5128

JOB |

Energies

Energy Value Units
SCF Done: -743.137704026 Eh
Zero-point correction 0.272358 Eh
Thermal correction to Energy 0.289441 Eh
Thermal correction to Enthalpy 0.290385 Eh
Thermal correction to Gibbs Free Energy 0.226794 Eh
Sum of electronic and zero-point Energies -742.865346 Eh
Sum of electronic and thermal Energies -742.848263 Eh
Sum of electronic and thermal Enthalpies -742.847319 Eh
Sum of electronic and thermal Free Energies -742.910910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0914 -2.8663 2.9932 4.6421

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5451 -102.8934 -100.2069 16.7594 -11.1044 4.5687

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