GENERAL INFO

Title: 000265529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166546
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: -743.124211689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7614 -2.0104 -0.7861 9.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5676 -91.7842 -93.3038 -3.0903 -2.0767 0.3959

JOB |

Energies

Energy Value Units
SCF Done: -743.124243334 Eh
Zero-point correction 0.274722 Eh
Thermal correction to Energy 0.290027 Eh
Thermal correction to Enthalpy 0.290971 Eh
Thermal correction to Gibbs Free Energy 0.230736 Eh
Sum of electronic and zero-point Energies -742.849521 Eh
Sum of electronic and thermal Energies -742.834216 Eh
Sum of electronic and thermal Enthalpies -742.833272 Eh
Sum of electronic and thermal Free Energies -742.893507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8265 1.4242 -1.2181 9.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5847 -91.5388 -93.5833 -1.1630 3.7064 -0.4995

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