GENERAL INFO

Title: 000262413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O3
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: -797.509172695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5154 0.1664 0.1604 4.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8127 -100.0066 -100.0813 -0.5253 -0.8365 0.1721

JOB |

Energies

Energy Value Units
SCF Done: -797.509217369 Eh
Zero-point correction 0.201110 Eh
Thermal correction to Energy 0.214806 Eh
Thermal correction to Enthalpy 0.215750 Eh
Thermal correction to Gibbs Free Energy 0.159596 Eh
Sum of electronic and zero-point Energies -797.308107 Eh
Sum of electronic and thermal Energies -797.294412 Eh
Sum of electronic and thermal Enthalpies -797.293468 Eh
Sum of electronic and thermal Free Energies -797.349622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5209 -0.0228 0.0166 4.5210

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4849 -99.7517 -100.2186 0.8036 -0.0649 -0.0038

Report data Creative Commons License
This HTML file Creative Commons License