GENERAL INFO

Title: 000047976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30771
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: -817.813029825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4316 -1.8958 -0.0080 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1939 -101.0178 -120.2383 -15.1513 -0.0688 -0.0097

JOB |

Energies

Energy Value Units
SCF Done: -817.813028855 Eh
Zero-point correction 0.248283 Eh
Thermal correction to Energy 0.263577 Eh
Thermal correction to Enthalpy 0.264521 Eh
Thermal correction to Gibbs Free Energy 0.205706 Eh
Sum of electronic and zero-point Energies -817.564746 Eh
Sum of electronic and thermal Energies -817.549452 Eh
Sum of electronic and thermal Enthalpies -817.548508 Eh
Sum of electronic and thermal Free Energies -817.607323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4255 1.9036 0.0080 3.0833

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9877 -101.1917 -120.2383 14.9732 0.0681 -0.0097

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