GENERAL INFO

Title: 000055992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36763
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: -740.778816992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3718 -0.8788 -1.1948 6.5422

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6483 -99.6903 -90.0327 -0.0180 9.6351 -3.2824

JOB |

Energies

Energy Value Units
SCF Done: -740.778857596 Eh
Zero-point correction 0.230782 Eh
Thermal correction to Energy 0.245031 Eh
Thermal correction to Enthalpy 0.245976 Eh
Thermal correction to Gibbs Free Energy 0.190127 Eh
Sum of electronic and zero-point Energies -740.548076 Eh
Sum of electronic and thermal Energies -740.533826 Eh
Sum of electronic and thermal Enthalpies -740.532882 Eh
Sum of electronic and thermal Free Energies -740.588731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3030 -1.2386 1.2396 6.5421

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6195 -99.8407 -90.1188 0.0292 9.4417 3.6870

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