GENERAL INFO

Title: 000291649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O4
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: -834.489548924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5117 1.7804 -0.0930 1.8548

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9792 -73.0910 -98.3122 -10.0581 -1.3041 -2.3507

JOB |

Energies

Energy Value Units
SCF Done: -834.489541525 Eh
Zero-point correction 0.198217 Eh
Thermal correction to Energy 0.213123 Eh
Thermal correction to Enthalpy 0.214067 Eh
Thermal correction to Gibbs Free Energy 0.156332 Eh
Sum of electronic and zero-point Energies -834.291325 Eh
Sum of electronic and thermal Energies -834.276419 Eh
Sum of electronic and thermal Enthalpies -834.275475 Eh
Sum of electronic and thermal Free Energies -834.333209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2429 1.8389 0.0034 1.8549

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6002 -77.4985 -98.4277 -20.2369 -0.0052 -0.0002

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