GENERAL INFO

Title: 000163790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 O 8
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: -1284.74282952 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6946 1.0691 -1.7584 9.9106

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.4148 -138.8513 -140.4741 -5.6867 3.4845 -0.5064

JOB |

Energies

Energy Value Units
SCF Done: -1284.74277420 Eh
Zero-point correction 0.271179 Eh
Thermal correction to Energy 0.294276 Eh
Thermal correction to Enthalpy 0.295220 Eh
Thermal correction to Gibbs Free Energy 0.215867 Eh
Sum of electronic and zero-point Energies -1284.471596 Eh
Sum of electronic and thermal Energies -1284.448498 Eh
Sum of electronic and thermal Enthalpies -1284.447554 Eh
Sum of electronic and thermal Free Energies -1284.526907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6432 -1.4594 1.7589 9.9104

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.6266 -138.7322 -140.6512 3.5132 -0.9398 -0.2535

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