GENERAL INFO

Title: 000069159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42607
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 O 4
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: -926.539640142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6236 -3.8453 -0.8367 6.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9847 -107.6356 -109.2541 20.8013 -0.5103 -2.6691

JOB |

Energies

Energy Value Units
SCF Done: -926.539628494 Eh
Zero-point correction 0.197599 Eh
Thermal correction to Energy 0.212890 Eh
Thermal correction to Enthalpy 0.213835 Eh
Thermal correction to Gibbs Free Energy 0.153336 Eh
Sum of electronic and zero-point Energies -926.342029 Eh
Sum of electronic and thermal Energies -926.326738 Eh
Sum of electronic and thermal Enthalpies -926.325794 Eh
Sum of electronic and thermal Free Energies -926.386293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5387 3.8362 -1.2438 6.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6879 -105.9672 -109.8833 20.0351 -1.4426 2.4739

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