GENERAL INFO

Title: 000239206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144908
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: -740.771981886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9443 -2.2777 0.1869 4.5585

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8952 -100.2547 -96.7656 8.2018 3.0396 -5.4284

JOB |

Energies

Energy Value Units
SCF Done: -740.771967117 Eh
Zero-point correction 0.229031 Eh
Thermal correction to Energy 0.243584 Eh
Thermal correction to Enthalpy 0.244529 Eh
Thermal correction to Gibbs Free Energy 0.187727 Eh
Sum of electronic and zero-point Energies -740.542936 Eh
Sum of electronic and thermal Energies -740.528383 Eh
Sum of electronic and thermal Enthalpies -740.527439 Eh
Sum of electronic and thermal Free Energies -740.584240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9830 2.2097 0.1959 4.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1454 -99.0980 -98.1707 -7.9153 -3.4133 -5.8691

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