GENERAL INFO

Title: 000271122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172291
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: -1154.12640250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4440 -3.8088 -7.3028 9.3588

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1922 -124.4464 -127.6870 21.5984 13.2247 3.2233

JOB |

Energies

Energy Value Units
SCF Done: -1154.12647507 Eh
Zero-point correction 0.238325 Eh
Thermal correction to Energy 0.258302 Eh
Thermal correction to Enthalpy 0.259246 Eh
Thermal correction to Gibbs Free Energy 0.187582 Eh
Sum of electronic and zero-point Energies -1153.888150 Eh
Sum of electronic and thermal Energies -1153.868173 Eh
Sum of electronic and thermal Enthalpies -1153.867229 Eh
Sum of electronic and thermal Free Energies -1153.938893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1292 8.3589 0.8233 9.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9430 -122.2881 -128.4718 -19.3605 11.3391 -2.5768

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