GENERAL INFO

Title: 000262564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O6
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: -1041.17427384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7257 3.0455 3.0854 9.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3809 -125.5495 -117.4892 -7.4135 1.7278 -2.0927

JOB |

Energies

Energy Value Units
SCF Done: -1041.17420144 Eh
Zero-point correction 0.242086 Eh
Thermal correction to Energy 0.261450 Eh
Thermal correction to Enthalpy 0.262395 Eh
Thermal correction to Gibbs Free Energy 0.193229 Eh
Sum of electronic and zero-point Energies -1040.932115 Eh
Sum of electronic and thermal Energies -1040.912751 Eh
Sum of electronic and thermal Enthalpies -1040.911807 Eh
Sum of electronic and thermal Free Energies -1040.980973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9967 -3.1954 1.9449 9.7434

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8121 -125.9974 -116.4260 -7.5671 -0.9347 1.0838

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