GENERAL INFO

Title: 000013759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9761
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 N 3 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: -965.794742448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5937 2.4355 0.3923 8.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3567 -129.4597 -112.9969 -8.4653 -0.0863 -6.4492

JOB |

Energies

Energy Value Units
SCF Done: -965.794745185 Eh
Zero-point correction 0.224360 Eh
Thermal correction to Energy 0.241655 Eh
Thermal correction to Enthalpy 0.242600 Eh
Thermal correction to Gibbs Free Energy 0.176754 Eh
Sum of electronic and zero-point Energies -965.570386 Eh
Sum of electronic and thermal Energies -965.553090 Eh
Sum of electronic and thermal Enthalpies -965.552146 Eh
Sum of electronic and thermal Free Energies -965.617992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6908 -1.9850 -0.6837 8.9408

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6578 -129.3869 -113.8668 8.7860 -0.0370 -7.3115

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