GENERAL INFO

Title: 000260615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13N3O5
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: -1118.42036678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2784 -4.5039 -0.6698 4.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6796 -130.4676 -135.1735 -7.3436 10.8606 -4.1060

JOB |

Energies

Energy Value Units
SCF Done: -1118.42035807 Eh
Zero-point correction 0.263531 Eh
Thermal correction to Energy 0.284524 Eh
Thermal correction to Enthalpy 0.285469 Eh
Thermal correction to Gibbs Free Energy 0.210701 Eh
Sum of electronic and zero-point Energies -1118.156827 Eh
Sum of electronic and thermal Energies -1118.135834 Eh
Sum of electronic and thermal Enthalpies -1118.134889 Eh
Sum of electronic and thermal Free Energies -1118.209657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1302 -4.4101 0.2940 4.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4299 -133.1184 -134.3416 -4.7118 12.8854 -0.6971

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