GENERAL INFO

Title: 000245528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152365
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: -984.432934117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9888 -1.4191 0.0037 1.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2182 -126.0368 -107.4542 -3.5525 -0.0004 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -984.432932885 Eh
Zero-point correction 0.189315 Eh
Thermal correction to Energy 0.205028 Eh
Thermal correction to Enthalpy 0.205972 Eh
Thermal correction to Gibbs Free Energy 0.143633 Eh
Sum of electronic and zero-point Energies -984.243618 Eh
Sum of electronic and thermal Energies -984.227905 Eh
Sum of electronic and thermal Enthalpies -984.226961 Eh
Sum of electronic and thermal Free Energies -984.289300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9936 1.4157 0.0069 1.7296

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1972 -125.9630 -107.4543 -3.7349 -0.0193 -0.0405

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