GENERAL INFO

Title: 000146585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 7 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: -1227.75707653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6226 5.0161 -0.0013 9.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3659 -154.6651 -149.3801 -13.4121 0.0012 0.0180

JOB |

Energies

Energy Value Units
SCF Done: -1227.75709110 Eh
Zero-point correction 0.205094 Eh
Thermal correction to Energy 0.222722 Eh
Thermal correction to Enthalpy 0.223666 Eh
Thermal correction to Gibbs Free Energy 0.158853 Eh
Sum of electronic and zero-point Energies -1227.551997 Eh
Sum of electronic and thermal Energies -1227.534370 Eh
Sum of electronic and thermal Enthalpies -1227.533425 Eh
Sum of electronic and thermal Free Energies -1227.598238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4880 -5.2151 -0.0013 9.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6891 -153.4926 -149.3801 -14.3476 -0.0015 -0.0181

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