GENERAL INFO

Title: 000249973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O6
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: -1154.12247148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6044 3.3029 -0.5843 6.5314

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0650 -134.4270 -132.0674 -7.1568 13.6448 -19.2192

JOB |

Energies

Energy Value Units
SCF Done: -1154.12246974 Eh
Zero-point correction 0.237151 Eh
Thermal correction to Energy 0.257741 Eh
Thermal correction to Enthalpy 0.258685 Eh
Thermal correction to Gibbs Free Energy 0.183860 Eh
Sum of electronic and zero-point Energies -1153.885319 Eh
Sum of electronic and thermal Energies -1153.864729 Eh
Sum of electronic and thermal Enthalpies -1153.863785 Eh
Sum of electronic and thermal Free Energies -1153.938609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0610 -1.3579 -2.0200 6.5315

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8224 -150.6944 -122.1929 8.1231 -22.9401 -6.6817

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