GENERAL INFO

Title: 000262169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N3O7
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: -1345.83480568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9242 -4.0410 4.9277 7.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9818 -159.5390 -148.8265 -15.5945 3.6022 8.9608

JOB |

Energies

Energy Value Units
SCF Done: -1345.83485889 Eh
Zero-point correction 0.300976 Eh
Thermal correction to Energy 0.326389 Eh
Thermal correction to Enthalpy 0.327333 Eh
Thermal correction to Gibbs Free Energy 0.241931 Eh
Sum of electronic and zero-point Energies -1345.533883 Eh
Sum of electronic and thermal Energies -1345.508470 Eh
Sum of electronic and thermal Enthalpies -1345.507525 Eh
Sum of electronic and thermal Free Energies -1345.592927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0466 -1.9638 -6.5470 7.4835

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.6909 -145.3459 -157.7255 4.5081 10.7739 -6.0770

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