GENERAL INFO

Title: 000015632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 4 O 7
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: -1208.48681621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4347 -0.9523 0.2970 3.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6940 -120.5265 -139.6378 10.7057 18.2694 4.6194

JOB |

Energies

Energy Value Units
SCF Done: -1208.48681508 Eh
Zero-point correction 0.245368 Eh
Thermal correction to Energy 0.267317 Eh
Thermal correction to Enthalpy 0.268261 Eh
Thermal correction to Gibbs Free Energy 0.189324 Eh
Sum of electronic and zero-point Energies -1208.241447 Eh
Sum of electronic and thermal Energies -1208.219499 Eh
Sum of electronic and thermal Enthalpies -1208.218554 Eh
Sum of electronic and thermal Free Energies -1208.297491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4276 0.9749 0.3038 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9791 -120.7452 -139.7137 9.7369 -18.8732 -5.0368

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