GENERAL INFO

Title: 000270665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172667
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: -1156.31773672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3683 0.5562 0.7374 6.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8508 -130.7686 -141.3069 20.7808 10.6085 -11.9079

JOB |

Energies

Energy Value Units
SCF Done: -1156.31772861 Eh
Zero-point correction 0.266452 Eh
Thermal correction to Energy 0.287578 Eh
Thermal correction to Enthalpy 0.288523 Eh
Thermal correction to Gibbs Free Energy 0.214092 Eh
Sum of electronic and zero-point Energies -1156.051276 Eh
Sum of electronic and thermal Energies -1156.030150 Eh
Sum of electronic and thermal Enthalpies -1156.029206 Eh
Sum of electronic and thermal Free Energies -1156.103637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3135 -0.6622 1.0509 6.4345

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6827 -135.7041 -135.6463 22.9806 -4.6829 11.4559

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