GENERAL INFO

Title: 000215979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O3
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: -1007.29681684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2999 -1.8176 0.2933 6.5635

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3857 -126.2291 -126.8626 -5.5412 0.8976 0.0386

JOB |

Energies

Energy Value Units
SCF Done: -1007.29682386 Eh
Zero-point correction 0.285681 Eh
Thermal correction to Energy 0.303966 Eh
Thermal correction to Enthalpy 0.304910 Eh
Thermal correction to Gibbs Free Energy 0.237467 Eh
Sum of electronic and zero-point Energies -1007.011143 Eh
Sum of electronic and thermal Energies -1006.992858 Eh
Sum of electronic and thermal Enthalpies -1006.991913 Eh
Sum of electronic and thermal Free Energies -1007.059357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3967 0.1091 1.4640 6.5630

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8489 -126.8626 -127.6519 -0.9467 5.4320 -0.1922

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