GENERAL INFO

Title: 000272561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171147
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: -1024.73265209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6380 -9.0001 0.6091 9.7267

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.0845 -133.3059 -124.9723 -22.4830 -4.3346 -3.3311

JOB |

Energies

Energy Value Units
SCF Done: -1024.73266882 Eh
Zero-point correction 0.227305 Eh
Thermal correction to Energy 0.244749 Eh
Thermal correction to Enthalpy 0.245693 Eh
Thermal correction to Gibbs Free Energy 0.180128 Eh
Sum of electronic and zero-point Energies -1024.505364 Eh
Sum of electronic and thermal Energies -1024.487920 Eh
Sum of electronic and thermal Enthalpies -1024.486976 Eh
Sum of electronic and thermal Free Energies -1024.552540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5055 -9.0726 -0.0835 9.7266

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1300 -132.1364 -125.4892 22.2655 -6.0579 3.8831

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