GENERAL INFO

Title: 000070854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46744
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: -926.511475512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1070 3.4458 3.5705 7.8688

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5398 -117.9948 -101.3655 12.4363 -5.9900 -0.1632

JOB |

Energies

Energy Value Units
SCF Done: -926.511547162 Eh
Zero-point correction 0.196639 Eh
Thermal correction to Energy 0.212251 Eh
Thermal correction to Enthalpy 0.213195 Eh
Thermal correction to Gibbs Free Energy 0.151328 Eh
Sum of electronic and zero-point Energies -926.314909 Eh
Sum of electronic and thermal Energies -926.299297 Eh
Sum of electronic and thermal Enthalpies -926.298352 Eh
Sum of electronic and thermal Free Energies -926.360219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8806 -5.0434 -1.3778 7.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2601 -113.0891 -104.8306 -8.3345 11.2989 6.5281

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