GENERAL INFO

Title: 000283693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N6
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: -944.117172878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6520 -6.1447 1.7713 6.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6888 -134.1019 -122.2415 -11.4399 9.4594 -1.7806

JOB |

Energies

Energy Value Units
SCF Done: -944.117169121 Eh
Zero-point correction 0.253360 Eh
Thermal correction to Energy 0.270280 Eh
Thermal correction to Enthalpy 0.271225 Eh
Thermal correction to Gibbs Free Energy 0.208074 Eh
Sum of electronic and zero-point Energies -943.863809 Eh
Sum of electronic and thermal Energies -943.846889 Eh
Sum of electronic and thermal Enthalpies -943.845945 Eh
Sum of electronic and thermal Free Energies -943.909095 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0573 6.4147 -0.4221 6.4288

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5313 -135.5371 -124.2217 9.2685 -5.5437 -3.1528

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