GENERAL INFO

Title: 000130154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 6 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: -1209.84844635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8973 1.7592 0.3038 1.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2440 -152.2516 -154.4744 -8.9943 7.3614 -0.6040

JOB |

Energies

Energy Value Units
SCF Done: -1209.84844412 Eh
Zero-point correction 0.303262 Eh
Thermal correction to Energy 0.324990 Eh
Thermal correction to Enthalpy 0.325934 Eh
Thermal correction to Gibbs Free Energy 0.248398 Eh
Sum of electronic and zero-point Energies -1209.545182 Eh
Sum of electronic and thermal Energies -1209.523454 Eh
Sum of electronic and thermal Enthalpies -1209.522510 Eh
Sum of electronic and thermal Free Energies -1209.600046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8864 1.7555 -0.3533 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7179 -152.3597 -154.0134 9.0863 8.8201 0.8268

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