GENERAL INFO

Title: 000271935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O6
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: -1043.72075360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2877 1.8228 -3.4033 4.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2577 -128.6227 -118.0842 -0.0802 -6.8146 0.1806

JOB |

Energies

Energy Value Units
SCF Done: -1043.72080878 Eh
Zero-point correction 0.291946 Eh
Thermal correction to Energy 0.311642 Eh
Thermal correction to Enthalpy 0.312586 Eh
Thermal correction to Gibbs Free Energy 0.244479 Eh
Sum of electronic and zero-point Energies -1043.428863 Eh
Sum of electronic and thermal Energies -1043.409167 Eh
Sum of electronic and thermal Enthalpies -1043.408222 Eh
Sum of electronic and thermal Free Energies -1043.476330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1824 -2.3672 -3.0920 4.0697

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9135 -128.3025 -118.5357 1.3361 7.1369 1.5429

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