GENERAL INFO

Title: 000106065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 O 2
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: -740.721765094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9723 1.5120 -0.0173 1.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8451 -77.7584 -97.0388 24.2432 0.0498 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -740.721758694 Eh
Zero-point correction 0.225868 Eh
Thermal correction to Energy 0.241831 Eh
Thermal correction to Enthalpy 0.242776 Eh
Thermal correction to Gibbs Free Energy 0.180410 Eh
Sum of electronic and zero-point Energies -740.495891 Eh
Sum of electronic and thermal Energies -740.479927 Eh
Sum of electronic and thermal Enthalpies -740.478983 Eh
Sum of electronic and thermal Free Energies -740.541349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0793 1.4380 0.0166 1.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9890 -81.5066 -97.0388 -27.7312 0.0648 -0.0083

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