GENERAL INFO

Title: 000271646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N2O8
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: -1325.23864076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2762 -0.8051 1.6670 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5370 -165.7237 -151.7170 -8.8510 -14.8191 19.9269

JOB |

Energies

Energy Value Units
SCF Done: -1325.23864886 Eh
Zero-point correction 0.239575 Eh
Thermal correction to Energy 0.262391 Eh
Thermal correction to Enthalpy 0.263335 Eh
Thermal correction to Gibbs Free Energy 0.182786 Eh
Sum of electronic and zero-point Energies -1324.999073 Eh
Sum of electronic and thermal Energies -1324.976258 Eh
Sum of electronic and thermal Enthalpies -1324.975314 Eh
Sum of electronic and thermal Free Energies -1325.055863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1751 1.0162 1.6866 2.9340

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0822 -167.9588 -149.5067 -9.5625 14.1460 -18.6724

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