GENERAL INFO

Title: 000209563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 1
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: -666.785964857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 -3.3494 -2.3862 4.1833

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5489 -84.0750 -92.0875 2.9805 -6.1127 4.4423

JOB |

Energies

Energy Value Units
SCF Done: -666.785930583 Eh
Zero-point correction 0.249580 Eh
Thermal correction to Energy 0.263566 Eh
Thermal correction to Enthalpy 0.264510 Eh
Thermal correction to Gibbs Free Energy 0.205349 Eh
Sum of electronic and zero-point Energies -666.536350 Eh
Sum of electronic and thermal Energies -666.522365 Eh
Sum of electronic and thermal Enthalpies -666.521421 Eh
Sum of electronic and thermal Free Energies -666.580581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8579 -3.8933 1.2672 4.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5830 -82.6045 -94.1715 -1.5930 -6.4497 -1.2814

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