GENERAL INFO

Title: 000263447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O6
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: -1001.92283065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7447 2.5803 -3.0230 9.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6267 -120.3055 -111.7435 8.2525 0.0651 3.3180

JOB |

Energies

Energy Value Units
SCF Done: -1001.92276699 Eh
Zero-point correction 0.213966 Eh
Thermal correction to Energy 0.231939 Eh
Thermal correction to Enthalpy 0.232884 Eh
Thermal correction to Gibbs Free Energy 0.166623 Eh
Sum of electronic and zero-point Energies -1001.708801 Eh
Sum of electronic and thermal Energies -1001.690828 Eh
Sum of electronic and thermal Enthalpies -1001.689883 Eh
Sum of electronic and thermal Free Energies -1001.756144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0167 -2.6993 1.9166 9.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0494 -121.1880 -110.6664 -8.4271 0.3844 2.5397

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