GENERAL INFO

Title: 000263553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15N3O4
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: -1082.46230822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6804 2.1699 -4.8516 7.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3179 -122.9993 -137.9167 -3.2792 -1.5106 4.5025

JOB |

Energies

Energy Value Units
SCF Done: -1082.46234604 Eh
Zero-point correction 0.285436 Eh
Thermal correction to Energy 0.306651 Eh
Thermal correction to Enthalpy 0.307595 Eh
Thermal correction to Gibbs Free Energy 0.229981 Eh
Sum of electronic and zero-point Energies -1082.176910 Eh
Sum of electronic and thermal Energies -1082.155695 Eh
Sum of electronic and thermal Enthalpies -1082.154751 Eh
Sum of electronic and thermal Free Energies -1082.232365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6631 -0.4169 -5.3163 7.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6654 -121.7957 -138.0288 -3.5824 -1.0445 -3.0172

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