GENERAL INFO

Title: 000272463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3O6
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: -1039.94830938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9186 -4.6987 -2.3339 10.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5275 -125.6206 -114.0137 -8.5349 8.0372 4.4598

JOB |

Energies

Energy Value Units
SCF Done: -1039.94828189 Eh
Zero-point correction 0.218479 Eh
Thermal correction to Energy 0.237869 Eh
Thermal correction to Enthalpy 0.238813 Eh
Thermal correction to Gibbs Free Energy 0.168253 Eh
Sum of electronic and zero-point Energies -1039.729803 Eh
Sum of electronic and thermal Energies -1039.710413 Eh
Sum of electronic and thermal Enthalpies -1039.709469 Eh
Sum of electronic and thermal Free Energies -1039.780029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8470 -1.7710 -2.6387 10.3471

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3213 -125.4353 -114.7796 -9.2966 -1.6438 -8.0616

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