GENERAL INFO

Title: 000263983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N6
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: -945.373531682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6170 0.9687 -0.1991 1.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3620 -108.0238 -132.4389 -3.6799 5.9657 2.1023

JOB |

Energies

Energy Value Units
SCF Done: -945.373540858 Eh
Zero-point correction 0.276458 Eh
Thermal correction to Energy 0.294305 Eh
Thermal correction to Enthalpy 0.295249 Eh
Thermal correction to Gibbs Free Energy 0.229586 Eh
Sum of electronic and zero-point Energies -945.097083 Eh
Sum of electronic and thermal Energies -945.079236 Eh
Sum of electronic and thermal Enthalpies -945.078292 Eh
Sum of electronic and thermal Free Energies -945.143955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3933 -1.0833 -0.1763 1.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9793 -106.0648 -132.8925 -5.3878 -4.8993 -1.1193

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