GENERAL INFO

Title: 000279631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11N3O2
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: -967.870072710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4677 -2.2696 0.3782 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7795 -129.9267 -131.3609 -9.8248 1.3740 -0.8005

JOB |

Energies

Energy Value Units
SCF Done: -967.870053106 Eh
Zero-point correction 0.242718 Eh
Thermal correction to Energy 0.259223 Eh
Thermal correction to Enthalpy 0.260167 Eh
Thermal correction to Gibbs Free Energy 0.196186 Eh
Sum of electronic and zero-point Energies -967.627335 Eh
Sum of electronic and thermal Energies -967.610831 Eh
Sum of electronic and thermal Enthalpies -967.609886 Eh
Sum of electronic and thermal Free Energies -967.673867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 2.3784 0.0008 2.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0271 -128.0341 -131.5844 11.6394 0.2346 -0.5083

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