GENERAL INFO

Title: 000047671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 4
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: -797.864276883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9197 -1.2672 -0.3215 9.0150

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7224 -105.5863 -106.5829 4.6003 4.9161 -0.4682

JOB |

Energies

Energy Value Units
SCF Done: -797.864225160 Eh
Zero-point correction 0.257240 Eh
Thermal correction to Energy 0.274372 Eh
Thermal correction to Enthalpy 0.275316 Eh
Thermal correction to Gibbs Free Energy 0.207984 Eh
Sum of electronic and zero-point Energies -797.606985 Eh
Sum of electronic and thermal Energies -797.589853 Eh
Sum of electronic and thermal Enthalpies -797.588909 Eh
Sum of electronic and thermal Free Energies -797.656241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7783 2.0540 0.0344 9.0154

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7490 -107.0856 -106.2260 8.9304 -3.1889 0.4764

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