GENERAL INFO

Title: 000287380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184868
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: -1007.29230449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1504 4.8393 2.2882 8.1536

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0545 -114.3145 -130.7472 -0.2095 -3.5553 -0.4844

JOB |

Energies

Energy Value Units
SCF Done: -1007.29220052 Eh
Zero-point correction 0.284976 Eh
Thermal correction to Energy 0.304205 Eh
Thermal correction to Enthalpy 0.305149 Eh
Thermal correction to Gibbs Free Energy 0.234941 Eh
Sum of electronic and zero-point Energies -1007.007224 Eh
Sum of electronic and thermal Energies -1006.987996 Eh
Sum of electronic and thermal Enthalpies -1006.987052 Eh
Sum of electronic and thermal Free Energies -1007.057260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0396 5.4076 -0.8750 8.1538

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2684 -114.1948 -130.3638 -1.8565 -6.4505 2.8167

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