GENERAL INFO

Title: 000130513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 3 O 6
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: -1156.58108697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8059 -2.7669 0.9017 5.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2605 -112.7232 -133.0943 -5.6394 -3.6247 -11.4949

JOB |

Energies

Energy Value Units
SCF Done: -1156.58116513 Eh
Zero-point correction 0.284429 Eh
Thermal correction to Energy 0.304784 Eh
Thermal correction to Enthalpy 0.305728 Eh
Thermal correction to Gibbs Free Energy 0.236194 Eh
Sum of electronic and zero-point Energies -1156.296736 Eh
Sum of electronic and thermal Energies -1156.276381 Eh
Sum of electronic and thermal Enthalpies -1156.275437 Eh
Sum of electronic and thermal Free Energies -1156.344971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5197 -3.3214 0.3374 5.6191

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8496 -110.4753 -136.4302 -7.5940 -3.8242 -8.1624

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