GENERAL INFO

Title: 000087666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 4 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: -945.795066620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1902 -0.4633 0.4116 3.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7925 -128.4608 -118.4612 10.8669 0.0635 -1.3176

JOB |

Energies

Energy Value Units
SCF Done: -945.795037932 Eh
Zero-point correction 0.221634 Eh
Thermal correction to Energy 0.238585 Eh
Thermal correction to Enthalpy 0.239529 Eh
Thermal correction to Gibbs Free Energy 0.175298 Eh
Sum of electronic and zero-point Energies -945.573404 Eh
Sum of electronic and thermal Energies -945.556453 Eh
Sum of electronic and thermal Enthalpies -945.555509 Eh
Sum of electronic and thermal Free Energies -945.619740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1931 -0.5985 -0.0931 3.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9689 -128.1751 -119.5523 -10.4339 2.1050 3.7492

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