GENERAL INFO

Title: 000262379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H11N3O8
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: -1494.60420535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3573 -0.6299 1.1517 4.5507

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7909 -190.4317 -168.1972 0.0786 -1.4791 -3.5458

JOB |

Energies

Energy Value Units
SCF Done: -1494.60424534 Eh
Zero-point correction 0.273479 Eh
Thermal correction to Energy 0.298663 Eh
Thermal correction to Enthalpy 0.299607 Eh
Thermal correction to Gibbs Free Energy 0.213997 Eh
Sum of electronic and zero-point Energies -1494.330767 Eh
Sum of electronic and thermal Energies -1494.305583 Eh
Sum of electronic and thermal Enthalpies -1494.304639 Eh
Sum of electronic and thermal Free Energies -1494.390248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3376 0.8249 -1.1011 4.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.5523 -188.6024 -169.8917 -0.3165 1.3283 -7.0762

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