GENERAL INFO

Title: 000251214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O6
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: -1060.75999470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5401 -9.6287 -0.1181 10.2595

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2852 -119.4318 -116.9239 7.7725 -27.4259 1.9475

JOB |

Energies

Energy Value Units
SCF Done: -1060.75993240 Eh
Zero-point correction 0.214918 Eh
Thermal correction to Energy 0.233379 Eh
Thermal correction to Enthalpy 0.234323 Eh
Thermal correction to Gibbs Free Energy 0.163969 Eh
Sum of electronic and zero-point Energies -1060.545015 Eh
Sum of electronic and thermal Energies -1060.526553 Eh
Sum of electronic and thermal Enthalpies -1060.525609 Eh
Sum of electronic and thermal Free Energies -1060.595963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6993 -7.1323 5.6842 10.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9302 -121.6615 -112.6844 -24.3485 -10.0858 5.7577

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