GENERAL INFO

Title: 000242543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O3
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: -813.514016824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3990 -0.7093 -0.8718 4.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2247 -100.0406 -99.8691 -0.2577 -0.3248 -1.4310

JOB |

Energies

Energy Value Units
SCF Done: -813.514076111 Eh
Zero-point correction 0.187809 Eh
Thermal correction to Energy 0.202523 Eh
Thermal correction to Enthalpy 0.203468 Eh
Thermal correction to Gibbs Free Energy 0.143649 Eh
Sum of electronic and zero-point Energies -813.326267 Eh
Sum of electronic and thermal Energies -813.311553 Eh
Sum of electronic and thermal Enthalpies -813.310608 Eh
Sum of electronic and thermal Free Energies -813.370427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3334 -1.3530 0.0202 4.5397

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4747 -101.5523 -98.5205 0.7477 -0.1042 -0.1355

Report data Creative Commons License
This HTML file Creative Commons License