GENERAL INFO

Title: 000224103
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H6N2O5
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: -983.252367831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6058 -1.3244 0.0357 5.7602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7804 -126.8605 -112.5074 -15.7380 -0.5336 0.3830

JOB |

Energies

Energy Value Units
SCF Done: -983.252381958 Eh
Zero-point correction 0.168756 Eh
Thermal correction to Energy 0.183920 Eh
Thermal correction to Enthalpy 0.184864 Eh
Thermal correction to Gibbs Free Energy 0.124973 Eh
Sum of electronic and zero-point Energies -983.083626 Eh
Sum of electronic and thermal Energies -983.068462 Eh
Sum of electronic and thermal Enthalpies -983.067518 Eh
Sum of electronic and thermal Free Energies -983.127409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5516 1.5345 -0.0553 5.7601

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.6254 -125.5252 -112.5096 15.9894 0.7795 0.1534

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