GENERAL INFO

Title: 000262662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O4
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: -927.899050313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9691 -2.8367 -0.9305 3.5763

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8120 -114.5342 -112.5903 -5.5107 9.0886 2.2614

JOB |

Energies

Energy Value Units
SCF Done: -927.899036625 Eh
Zero-point correction 0.220419 Eh
Thermal correction to Energy 0.237078 Eh
Thermal correction to Enthalpy 0.238022 Eh
Thermal correction to Gibbs Free Energy 0.174328 Eh
Sum of electronic and zero-point Energies -927.678617 Eh
Sum of electronic and thermal Energies -927.661958 Eh
Sum of electronic and thermal Enthalpies -927.661014 Eh
Sum of electronic and thermal Free Energies -927.724709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9824 -2.9401 -0.4674 3.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2198 -113.9981 -113.0881 -4.5144 9.8746 2.5543

Report data Creative Commons License
This HTML file Creative Commons License