GENERAL INFO

Title: 000298370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O3
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: -852.753582060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2140 0.9382 4.2669 5.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8114 -106.4807 -92.8614 0.8313 2.4015 3.9000

JOB |

Energies

Energy Value Units
SCF Done: -852.753564842 Eh
Zero-point correction 0.216705 Eh
Thermal correction to Energy 0.232400 Eh
Thermal correction to Enthalpy 0.233344 Eh
Thermal correction to Gibbs Free Energy 0.172317 Eh
Sum of electronic and zero-point Energies -852.536860 Eh
Sum of electronic and thermal Energies -852.521165 Eh
Sum of electronic and thermal Enthalpies -852.520221 Eh
Sum of electronic and thermal Free Energies -852.581248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2370 -4.3520 -0.0004 5.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8372 -91.4452 -107.4942 -2.7185 0.0402 0.0221

Report data Creative Commons License
This HTML file Creative Commons License