GENERAL INFO

Title: 000047666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31137
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: -986.232234937 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8479 -3.0880 -3.2135 4.8246

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.4490 -121.8195 -127.9111 28.7368 9.1229 -4.4581

JOB |

Energies

Energy Value Units
SCF Done: -986.232240831 Eh
Zero-point correction 0.270829 Eh
Thermal correction to Energy 0.290894 Eh
Thermal correction to Enthalpy 0.291838 Eh
Thermal correction to Gibbs Free Energy 0.218097 Eh
Sum of electronic and zero-point Energies -985.961412 Eh
Sum of electronic and thermal Energies -985.941347 Eh
Sum of electronic and thermal Enthalpies -985.940403 Eh
Sum of electronic and thermal Free Energies -986.014144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 3.6062 2.6797 4.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2220 -124.7616 -125.1779 -30.2984 -2.1566 -3.8736

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