GENERAL INFO

Title: 000045952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1154.15106810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7052 12.1980 -0.2240 12.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5858 -131.3497 -134.1152 2.7751 0.5087 -1.8427

JOB |

Energies

Energy Value Units
SCF Done: -1154.15107120 Eh
Zero-point correction 0.237825 Eh
Thermal correction to Energy 0.257727 Eh
Thermal correction to Enthalpy 0.258672 Eh
Thermal correction to Gibbs Free Energy 0.186734 Eh
Sum of electronic and zero-point Energies -1153.913247 Eh
Sum of electronic and thermal Energies -1153.893344 Eh
Sum of electronic and thermal Enthalpies -1153.892400 Eh
Sum of electronic and thermal Free Energies -1153.964337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7674 12.1850 0.1598 12.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5109 -130.4409 -134.1196 -3.2312 -0.5514 1.5958

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