GENERAL INFO

Title: 000276254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172588
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O5
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: -1023.69116190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0344 6.3937 0.0006 7.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.8467 -108.6882 -119.5155 -27.3126 -0.0050 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1023.69116715 Eh
Zero-point correction 0.218450 Eh
Thermal correction to Energy 0.234849 Eh
Thermal correction to Enthalpy 0.235793 Eh
Thermal correction to Gibbs Free Energy 0.173919 Eh
Sum of electronic and zero-point Energies -1023.472717 Eh
Sum of electronic and thermal Energies -1023.456318 Eh
Sum of electronic and thermal Enthalpies -1023.455374 Eh
Sum of electronic and thermal Free Energies -1023.517248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1498 -6.3377 0.0006 7.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.1227 -109.9095 -119.5155 -28.1879 0.0050 -0.0008

Report data Creative Commons License
This HTML file Creative Commons License