GENERAL INFO

Title: 000150152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 N 2 O 4
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: -794.021713749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3782 2.7344 -0.6433 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0513 -74.3050 -92.8964 -13.3611 3.4619 2.4365

JOB |

Energies

Energy Value Units
SCF Done: -794.021713088 Eh
Zero-point correction 0.147261 Eh
Thermal correction to Energy 0.159883 Eh
Thermal correction to Enthalpy 0.160827 Eh
Thermal correction to Gibbs Free Energy 0.107074 Eh
Sum of electronic and zero-point Energies -793.874452 Eh
Sum of electronic and thermal Energies -793.861830 Eh
Sum of electronic and thermal Enthalpies -793.860886 Eh
Sum of electronic and thermal Free Energies -793.914639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2910 -2.8362 -0.6548 4.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5037 -73.1950 -92.8716 -12.6659 -3.4935 -2.2610

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