GENERAL INFO

Title: 000248259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O3
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: -700.531971762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2326 -2.7616 -0.0617 3.0248

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7930 -84.1612 -82.0910 -14.3328 -0.7188 -0.2357

JOB |

Energies

Energy Value Units
SCF Done: -700.531967043 Eh
Zero-point correction 0.192755 Eh
Thermal correction to Energy 0.206715 Eh
Thermal correction to Enthalpy 0.207659 Eh
Thermal correction to Gibbs Free Energy 0.151452 Eh
Sum of electronic and zero-point Energies -700.339212 Eh
Sum of electronic and thermal Energies -700.325253 Eh
Sum of electronic and thermal Enthalpies -700.324308 Eh
Sum of electronic and thermal Free Energies -700.380515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1107 2.8136 0.0088 3.0249

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7792 -85.4220 -82.0843 13.5725 0.0346 0.0020

Report data Creative Commons License
This HTML file Creative Commons License