GENERAL INFO

Title: 000253626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O6
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: -1152.82611010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5016 1.5994 -0.0504 6.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7341 -152.9157 -130.7212 -17.6442 -0.9929 0.0435

JOB |

Energies

Energy Value Units
SCF Done: -1152.82605226 Eh
Zero-point correction 0.214364 Eh
Thermal correction to Energy 0.233793 Eh
Thermal correction to Enthalpy 0.234737 Eh
Thermal correction to Gibbs Free Energy 0.162732 Eh
Sum of electronic and zero-point Energies -1152.611688 Eh
Sum of electronic and thermal Energies -1152.592259 Eh
Sum of electronic and thermal Enthalpies -1152.591315 Eh
Sum of electronic and thermal Free Energies -1152.663320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3561 2.1023 -0.1124 6.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0243 -149.9767 -130.7680 -18.2083 -0.0439 1.0675

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