GENERAL INFO

Title: 000161923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 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: -979.386460385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4425 -107.1793 -111.8683 37.1373 -0.0016 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -979.386481014 Eh
Zero-point correction 0.167534 Eh
Thermal correction to Energy 0.180878 Eh
Thermal correction to Enthalpy 0.181822 Eh
Thermal correction to Gibbs Free Energy 0.126760 Eh
Sum of electronic and zero-point Energies -979.218947 Eh
Sum of electronic and thermal Energies -979.205603 Eh
Sum of electronic and thermal Enthalpies -979.204659 Eh
Sum of electronic and thermal Free Energies -979.259721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0440 -104.5777 -111.8682 -35.9674 0.0015 -0.0020

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