GENERAL INFO

Title: 000264822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O3
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: -851.385804890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6964 -0.3635 -0.5216 5.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8857 -103.9315 -99.8662 4.1347 6.8488 3.8330

JOB |

Energies

Energy Value Units
SCF Done: -851.385790203 Eh
Zero-point correction 0.192762 Eh
Thermal correction to Energy 0.207203 Eh
Thermal correction to Enthalpy 0.208147 Eh
Thermal correction to Gibbs Free Energy 0.149343 Eh
Sum of electronic and zero-point Energies -851.193028 Eh
Sum of electronic and thermal Energies -851.178587 Eh
Sum of electronic and thermal Enthalpies -851.177643 Eh
Sum of electronic and thermal Free Energies -851.236447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6870 -0.7138 0.0005 5.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2850 -97.3072 -106.2381 7.9099 -0.0695 0.0708

Report data Creative Commons License
This HTML file Creative Commons License