GENERAL INFO

Title: 000046124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1076.83075359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5120 -7.3594 -2.4629 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3014 -120.2870 -123.6253 -0.7509 1.6935 0.3088

JOB |

Energies

Energy Value Units
SCF Done: -1076.83076091 Eh
Zero-point correction 0.204627 Eh
Thermal correction to Energy 0.222185 Eh
Thermal correction to Enthalpy 0.223130 Eh
Thermal correction to Gibbs Free Energy 0.157830 Eh
Sum of electronic and zero-point Energies -1076.626134 Eh
Sum of electronic and thermal Energies -1076.608576 Eh
Sum of electronic and thermal Enthalpies -1076.607631 Eh
Sum of electronic and thermal Free Energies -1076.672931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1941 7.6722 -2.0324 8.9769

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3945 -120.5307 -123.2105 -1.2368 -2.3637 -0.5452

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