GENERAL INFO

Title: 000097047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62067
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 4 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: -1057.85808685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.8327 -0.0003 0.8327

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9663 -130.0867 -144.6517 0.0179 -40.2121 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -1057.85810116 Eh
Zero-point correction 0.221833 Eh
Thermal correction to Energy 0.240712 Eh
Thermal correction to Enthalpy 0.241656 Eh
Thermal correction to Gibbs Free Energy 0.170595 Eh
Sum of electronic and zero-point Energies -1057.636268 Eh
Sum of electronic and thermal Energies -1057.617390 Eh
Sum of electronic and thermal Enthalpies -1057.616445 Eh
Sum of electronic and thermal Free Energies -1057.687506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0001 -0.8328 0.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2718 -128.3473 -129.3864 46.6654 -0.0029 0.0014

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