GENERAL INFO

Title: 000105639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -741.017066248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4889 0.1263 0.5841 1.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9971 -61.1843 -89.4793 4.9789 -2.6941 6.6619

JOB |

Energies

Energy Value Units
SCF Done: -741.016920950 Eh
Zero-point correction 0.241117 Eh
Thermal correction to Energy 0.255139 Eh
Thermal correction to Enthalpy 0.256083 Eh
Thermal correction to Gibbs Free Energy 0.200058 Eh
Sum of electronic and zero-point Energies -740.775804 Eh
Sum of electronic and thermal Energies -740.761782 Eh
Sum of electronic and thermal Enthalpies -740.760838 Eh
Sum of electronic and thermal Free Energies -740.816863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8088 0.1746 0.6276 1.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6983 -59.5623 -91.1710 4.1289 -2.8701 0.5686

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