GENERAL INFO

Title: 000075388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 N 2 O 5
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: -985.618015233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3172 3.8528 -1.7130 7.5951

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0633 -130.3663 -106.9560 -12.3816 0.0906 3.4590

JOB |

Energies

Energy Value Units
SCF Done: -985.618058684 Eh
Zero-point correction 0.210767 Eh
Thermal correction to Energy 0.228237 Eh
Thermal correction to Enthalpy 0.229182 Eh
Thermal correction to Gibbs Free Energy 0.162730 Eh
Sum of electronic and zero-point Energies -985.407292 Eh
Sum of electronic and thermal Energies -985.389821 Eh
Sum of electronic and thermal Enthalpies -985.388877 Eh
Sum of electronic and thermal Free Energies -985.455328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6657 -3.6145 0.4246 7.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0339 -131.6596 -107.0410 -12.2576 0.8566 4.4884

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