GENERAL INFO

Title: 000252410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10N2O6
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: -1213.04451949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3468 3.1374 0.6647 3.2258

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8613 -158.5746 -146.3168 -16.2246 -7.1597 -6.0389

JOB |

Energies

Energy Value Units
SCF Done: -1213.04453287 Eh
Zero-point correction 0.239535 Eh
Thermal correction to Energy 0.259603 Eh
Thermal correction to Enthalpy 0.260547 Eh
Thermal correction to Gibbs Free Energy 0.188057 Eh
Sum of electronic and zero-point Energies -1212.804998 Eh
Sum of electronic and thermal Energies -1212.784930 Eh
Sum of electronic and thermal Enthalpies -1212.783986 Eh
Sum of electronic and thermal Free Energies -1212.856476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1667 -3.1887 -0.4590 3.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1405 -159.0192 -143.9443 -21.4236 1.2526 0.2552

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