GENERAL INFO

Title: 000013748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9775
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: -926.537726501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0051 -2.6938 -0.2713 8.4505

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5089 -122.8865 -106.4537 8.0935 1.3764 -4.7588

JOB |

Energies

Energy Value Units
SCF Done: -926.537722957 Eh
Zero-point correction 0.197454 Eh
Thermal correction to Energy 0.212810 Eh
Thermal correction to Enthalpy 0.213754 Eh
Thermal correction to Gibbs Free Energy 0.153075 Eh
Sum of electronic and zero-point Energies -926.340269 Eh
Sum of electronic and thermal Energies -926.324913 Eh
Sum of electronic and thermal Enthalpies -926.323969 Eh
Sum of electronic and thermal Free Energies -926.384648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0616 -2.4947 -0.4470 8.4506

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0497 -122.5337 -107.0249 8.4432 1.4496 -5.6755

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