GENERAL INFO

Title: 000216926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O5
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: -1077.80549841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1029 -1.2484 -3.9439 4.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4794 -126.4126 -133.4791 -9.5133 -14.0536 0.5648

JOB |

Energies

Energy Value Units
SCF Done: -1077.80547271 Eh
Zero-point correction 0.212184 Eh
Thermal correction to Energy 0.230259 Eh
Thermal correction to Enthalpy 0.231203 Eh
Thermal correction to Gibbs Free Energy 0.162180 Eh
Sum of electronic and zero-point Energies -1077.593289 Eh
Sum of electronic and thermal Energies -1077.575214 Eh
Sum of electronic and thermal Enthalpies -1077.574270 Eh
Sum of electronic and thermal Free Energies -1077.643293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1661 4.0841 0.5393 4.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2836 -130.9172 -127.9676 -15.9790 -5.4730 0.3819

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