GENERAL INFO

Title: 000285737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179067
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: -1041.26872119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5956 -1.5828 2.9512 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2238 -118.0227 -124.8565 -2.7816 1.7132 8.5706

JOB |

Energies

Energy Value Units
SCF Done: -1041.26874775 Eh
Zero-point correction 0.244152 Eh
Thermal correction to Energy 0.262809 Eh
Thermal correction to Enthalpy 0.263754 Eh
Thermal correction to Gibbs Free Energy 0.196501 Eh
Sum of electronic and zero-point Energies -1041.024595 Eh
Sum of electronic and thermal Energies -1041.005938 Eh
Sum of electronic and thermal Enthalpies -1041.004994 Eh
Sum of electronic and thermal Free Energies -1041.072246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4916 -3.2868 0.8559 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7267 -129.9747 -112.6469 -2.8499 -0.9366 2.7740

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