GENERAL INFO

Title: 000288303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3
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: -931.188983760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2073 -2.1432 0.7270 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6109 -125.3124 -122.7256 14.6653 -0.5650 10.7987

JOB |

Energies

Energy Value Units
SCF Done: -931.189016709 Eh
Zero-point correction 0.271347 Eh
Thermal correction to Energy 0.289432 Eh
Thermal correction to Enthalpy 0.290377 Eh
Thermal correction to Gibbs Free Energy 0.223976 Eh
Sum of electronic and zero-point Energies -930.917669 Eh
Sum of electronic and thermal Energies -930.899584 Eh
Sum of electronic and thermal Enthalpies -930.898640 Eh
Sum of electronic and thermal Free Energies -930.965041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0824 -2.2551 0.2668 2.2723

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0159 -134.7898 -115.1544 -11.6906 5.5449 -5.0541

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