GENERAL INFO

Title: 000267119
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O5
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: -1196.76178702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8137 5.0331 -1.2593 6.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2173 -153.7112 -146.8878 25.3255 -9.0078 -8.0047

JOB |

Energies

Energy Value Units
SCF Done: -1196.76182674 Eh
Zero-point correction 0.317102 Eh
Thermal correction to Energy 0.339501 Eh
Thermal correction to Enthalpy 0.340446 Eh
Thermal correction to Gibbs Free Energy 0.263549 Eh
Sum of electronic and zero-point Energies -1196.444725 Eh
Sum of electronic and thermal Energies -1196.422325 Eh
Sum of electronic and thermal Enthalpies -1196.421381 Eh
Sum of electronic and thermal Free Energies -1196.498277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7777 5.1504 0.8175 6.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9818 -151.8451 -149.1445 -26.6308 -7.0359 7.7230

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