GENERAL INFO

Title: 000257268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2O6
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: -1022.84439253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4741 6.8841 -1.6442 8.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0521 -98.1944 -119.8080 -2.8428 -12.4058 6.7458

JOB |

Energies

Energy Value Units
SCF Done: -1022.84439499 Eh
Zero-point correction 0.212038 Eh
Thermal correction to Energy 0.229552 Eh
Thermal correction to Enthalpy 0.230496 Eh
Thermal correction to Gibbs Free Energy 0.164273 Eh
Sum of electronic and zero-point Energies -1022.632357 Eh
Sum of electronic and thermal Energies -1022.614843 Eh
Sum of electronic and thermal Enthalpies -1022.613899 Eh
Sum of electronic and thermal Free Energies -1022.680122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6256 6.7728 -1.6863 8.3732

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.1735 -97.1442 -119.7006 -2.3712 -11.9624 6.9931

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