GENERAL INFO

Title: 000257900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N2O5
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: -984.435023493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5757 -1.3625 -1.7935 6.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5762 -137.9372 -111.8564 3.4076 5.0500 -7.9716

JOB |

Energies

Energy Value Units
SCF Done: -984.435002008 Eh
Zero-point correction 0.189732 Eh
Thermal correction to Energy 0.206148 Eh
Thermal correction to Enthalpy 0.207093 Eh
Thermal correction to Gibbs Free Energy 0.143381 Eh
Sum of electronic and zero-point Energies -984.245270 Eh
Sum of electronic and thermal Energies -984.228854 Eh
Sum of electronic and thermal Enthalpies -984.227909 Eh
Sum of electronic and thermal Free Energies -984.291621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8353 0.9707 1.0820 6.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4900 -140.4489 -110.3677 -0.9668 -3.7371 3.7689

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