GENERAL INFO

Title: 000259587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160108
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: -1039.96119140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3501 2.6067 2.4281 10.0058

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0758 -121.3000 -119.8223 6.0772 -1.4379 0.0318

JOB |

Energies

Energy Value Units
SCF Done: -1039.96122231 Eh
Zero-point correction 0.222739 Eh
Thermal correction to Energy 0.240194 Eh
Thermal correction to Enthalpy 0.241138 Eh
Thermal correction to Gibbs Free Energy 0.176110 Eh
Sum of electronic and zero-point Energies -1039.738483 Eh
Sum of electronic and thermal Energies -1039.721028 Eh
Sum of electronic and thermal Enthalpies -1039.720084 Eh
Sum of electronic and thermal Free Energies -1039.785113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3913 -3.0769 -1.5666 10.0060

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0816 -120.9841 -119.4185 -5.8323 1.4212 1.4100

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