GENERAL INFO

Title: 000192280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: -817.800739211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9969 0.0701 2.1012 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1887 -93.5887 -112.2972 9.2786 -6.0850 -2.1416

JOB |

Energies

Energy Value Units
SCF Done: -817.800741838 Eh
Zero-point correction 0.248512 Eh
Thermal correction to Energy 0.264021 Eh
Thermal correction to Enthalpy 0.264965 Eh
Thermal correction to Gibbs Free Energy 0.204622 Eh
Sum of electronic and zero-point Energies -817.552230 Eh
Sum of electronic and thermal Energies -817.536721 Eh
Sum of electronic and thermal Enthalpies -817.535777 Eh
Sum of electronic and thermal Free Energies -817.596120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0375 -0.2609 2.0663 2.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9426 -92.2509 -112.8121 8.1458 -5.2114 0.3236

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