GENERAL INFO

Title: 000126424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 10 O 2
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: -1161.04737107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 -0.0059 0.0030 0.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.0756 -165.0329 -139.0893 -16.5267 11.7514 2.5851

JOB |

Energies

Energy Value Units
SCF Done: -1161.04742802 Eh
Zero-point correction 0.263642 Eh
Thermal correction to Energy 0.283945 Eh
Thermal correction to Enthalpy 0.284890 Eh
Thermal correction to Gibbs Free Energy 0.213234 Eh
Sum of electronic and zero-point Energies -1160.783786 Eh
Sum of electronic and thermal Energies -1160.763483 Eh
Sum of electronic and thermal Enthalpies -1160.762538 Eh
Sum of electronic and thermal Free Energies -1160.834194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0057 -0.0035 0.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4908 -164.7746 -139.9297 14.6561 11.2637 -4.6613

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