GENERAL INFO

Title: 000260643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O5
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: -1156.48211381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5535 3.0281 -4.0577 5.2960

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9091 -131.7855 -146.1921 4.6061 18.6785 0.4456

JOB |

Energies

Energy Value Units
SCF Done: -1156.48211637 Eh
Zero-point correction 0.271334 Eh
Thermal correction to Energy 0.292061 Eh
Thermal correction to Enthalpy 0.293006 Eh
Thermal correction to Gibbs Free Energy 0.218589 Eh
Sum of electronic and zero-point Energies -1156.210783 Eh
Sum of electronic and thermal Energies -1156.190055 Eh
Sum of electronic and thermal Enthalpies -1156.189111 Eh
Sum of electronic and thermal Free Energies -1156.263527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4612 -5.0905 0.0581 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7424 -134.0231 -134.2680 -14.8362 -13.7067 -5.2214

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