GENERAL INFO

Title: 000286877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7N3O6
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: -1037.47899995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1727 1.9707 -3.6910 6.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9719 -134.7033 -116.1391 1.1658 -12.9992 -5.7937

JOB |

Energies

Energy Value Units
SCF Done: -1037.47903275 Eh
Zero-point correction 0.175254 Eh
Thermal correction to Energy 0.191853 Eh
Thermal correction to Enthalpy 0.192797 Eh
Thermal correction to Gibbs Free Energy 0.127755 Eh
Sum of electronic and zero-point Energies -1037.303779 Eh
Sum of electronic and thermal Energies -1037.287180 Eh
Sum of electronic and thermal Enthalpies -1037.286236 Eh
Sum of electronic and thermal Free Energies -1037.351278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2102 -0.8721 -4.0446 6.6532

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2474 -135.6848 -114.5376 -1.7215 13.1055 1.5195

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