GENERAL INFO

Title: 000146726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 2 O 6
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: -1022.74467764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7795 5.7762 -0.4712 8.9190

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9454 -116.6218 -113.8021 19.7432 -0.9476 0.6105

JOB |

Energies

Energy Value Units
SCF Done: -1022.74467695 Eh
Zero-point correction 0.207793 Eh
Thermal correction to Energy 0.226323 Eh
Thermal correction to Enthalpy 0.227267 Eh
Thermal correction to Gibbs Free Energy 0.157261 Eh
Sum of electronic and zero-point Energies -1022.536884 Eh
Sum of electronic and thermal Energies -1022.518354 Eh
Sum of electronic and thermal Enthalpies -1022.517410 Eh
Sum of electronic and thermal Free Energies -1022.587416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6631 5.9287 0.0214 8.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0384 -116.3635 -113.7512 -19.5137 0.0866 -0.0586

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