GENERAL INFO

Title: 000001373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: -946.308474093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1896 -0.0600 3.1332 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9848 -109.4945 -119.0716 8.0422 11.9453 0.9884

JOB |

Energies

Energy Value Units
SCF Done: -946.308431696 Eh
Zero-point correction 0.256498 Eh
Thermal correction to Energy 0.272686 Eh
Thermal correction to Enthalpy 0.273630 Eh
Thermal correction to Gibbs Free Energy 0.212725 Eh
Sum of electronic and zero-point Energies -946.051934 Eh
Sum of electronic and thermal Energies -946.035746 Eh
Sum of electronic and thermal Enthalpies -946.034802 Eh
Sum of electronic and thermal Free Energies -946.095706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1398 -0.9479 -3.0558 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5181 -111.0226 -118.8827 -7.7808 -9.7407 -1.6334

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