GENERAL INFO

Title: 000227326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O4
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: -1024.68561276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1395 -1.8114 1.0606 2.1037

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9077 -132.3609 -125.3763 -6.3547 7.5526 -1.9935

JOB |

Energies

Energy Value Units
SCF Done: -1024.68562611 Eh
Zero-point correction 0.224061 Eh
Thermal correction to Energy 0.242259 Eh
Thermal correction to Enthalpy 0.243204 Eh
Thermal correction to Gibbs Free Energy 0.175139 Eh
Sum of electronic and zero-point Energies -1024.461565 Eh
Sum of electronic and thermal Energies -1024.443367 Eh
Sum of electronic and thermal Enthalpies -1024.442423 Eh
Sum of electronic and thermal Free Energies -1024.510488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0790 -1.8100 -1.0695 2.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2691 -132.9582 -125.6525 5.7186 6.1342 1.7068

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