GENERAL INFO

Title: 000240047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O
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: -665.589511445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1514 -2.4638 1.5866 2.9344

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8689 -79.1967 -90.4546 7.6750 7.1646 -2.2627

JOB |

Energies

Energy Value Units
SCF Done: -665.589488549 Eh
Zero-point correction 0.224612 Eh
Thermal correction to Energy 0.238605 Eh
Thermal correction to Enthalpy 0.239550 Eh
Thermal correction to Gibbs Free Energy 0.182926 Eh
Sum of electronic and zero-point Energies -665.364877 Eh
Sum of electronic and thermal Energies -665.350883 Eh
Sum of electronic and thermal Enthalpies -665.349939 Eh
Sum of electronic and thermal Free Energies -665.406562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6825 -2.5300 -1.3200 2.9341

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1175 -82.6517 -90.6800 -10.1157 7.2817 2.7231

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