GENERAL INFO

Title: 000249090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O2
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: -740.748766344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4478 -2.2476 -0.6628 4.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6022 -80.8987 -94.8460 -10.3292 10.8229 1.7165

JOB |

Energies

Energy Value Units
SCF Done: -740.748770912 Eh
Zero-point correction 0.229398 Eh
Thermal correction to Energy 0.244720 Eh
Thermal correction to Enthalpy 0.245665 Eh
Thermal correction to Gibbs Free Energy 0.186750 Eh
Sum of electronic and zero-point Energies -740.519373 Eh
Sum of electronic and thermal Energies -740.504051 Eh
Sum of electronic and thermal Enthalpies -740.503106 Eh
Sum of electronic and thermal Free Energies -740.562020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4196 2.3255 0.5260 4.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1890 -81.1123 -95.5180 9.8258 -10.5269 1.9830

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