GENERAL INFO

Title: 000298931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O5
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: -1061.73332883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2010 -8.7096 0.1290 8.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.0436 -122.6863 -127.1635 -1.7953 -5.5330 0.1350

JOB |

Energies

Energy Value Units
SCF Done: -1061.73333122 Eh
Zero-point correction 0.222830 Eh
Thermal correction to Energy 0.241508 Eh
Thermal correction to Enthalpy 0.242452 Eh
Thermal correction to Gibbs Free Energy 0.171647 Eh
Sum of electronic and zero-point Energies -1061.510501 Eh
Sum of electronic and thermal Energies -1061.491823 Eh
Sum of electronic and thermal Enthalpies -1061.490879 Eh
Sum of electronic and thermal Free Energies -1061.561684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 8.7088 -0.0232 8.7930

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1289 -122.0231 -127.0699 -1.5235 5.0843 0.0178

Report data Creative Commons License
This HTML file Creative Commons License