GENERAL INFO

Title: 000134278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74535
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 11 N 3 O 6
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: -1230.30366232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5020 -6.6613 -0.0592 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0947 -135.1770 -143.3209 -15.1994 -0.5633 0.1232

JOB |

Energies

Energy Value Units
SCF Done: -1230.30366271 Eh
Zero-point correction 0.249521 Eh
Thermal correction to Energy 0.270994 Eh
Thermal correction to Enthalpy 0.271939 Eh
Thermal correction to Gibbs Free Energy 0.195923 Eh
Sum of electronic and zero-point Energies -1230.054142 Eh
Sum of electronic and thermal Energies -1230.032668 Eh
Sum of electronic and thermal Enthalpies -1230.031724 Eh
Sum of electronic and thermal Free Energies -1230.107740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5163 6.6605 -0.0007 6.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1631 -135.2999 -143.3196 15.0610 0.1016 -0.0232

Report data Creative Commons License
This HTML file Creative Commons License