GENERAL INFO

Title: 000262561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168333
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: -1041.17595784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8611 5.1300 0.2123 9.3893

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3619 -120.1645 -122.1643 1.8743 9.3731 -3.0805

JOB |

Energies

Energy Value Units
SCF Done: -1041.17591941 Eh
Zero-point correction 0.242867 Eh
Thermal correction to Energy 0.262219 Eh
Thermal correction to Enthalpy 0.263164 Eh
Thermal correction to Gibbs Free Energy 0.192670 Eh
Sum of electronic and zero-point Energies -1040.933052 Eh
Sum of electronic and thermal Energies -1040.913700 Eh
Sum of electronic and thermal Enthalpies -1040.912756 Eh
Sum of electronic and thermal Free Energies -1040.983250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1667 -4.0642 -2.2264 9.3899

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7870 -122.4462 -118.0043 6.4866 0.2757 -3.3100

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