GENERAL INFO

Title: 000096146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 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: -986.245156715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 0.0071 -0.0005 0.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2496 -134.3296 -119.5261 0.1821 -15.7208 -0.1254

JOB |

Energies

Energy Value Units
SCF Done: -986.245164304 Eh
Zero-point correction 0.272224 Eh
Thermal correction to Energy 0.291384 Eh
Thermal correction to Enthalpy 0.292328 Eh
Thermal correction to Gibbs Free Energy 0.221720 Eh
Sum of electronic and zero-point Energies -985.972940 Eh
Sum of electronic and thermal Energies -985.953780 Eh
Sum of electronic and thermal Enthalpies -985.952836 Eh
Sum of electronic and thermal Free Energies -986.023445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 -0.0005 0.0071 0.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4295 -120.3440 -134.3259 14.4993 0.0014 0.0150

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