GENERAL INFO

Title: 000259449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10N6
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: -942.954516430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5551 -5.7877 -0.0019 7.3653

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6151 -113.4379 -131.3047 -25.6914 -0.0070 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -942.954522485 Eh
Zero-point correction 0.233648 Eh
Thermal correction to Energy 0.249093 Eh
Thermal correction to Enthalpy 0.250037 Eh
Thermal correction to Gibbs Free Energy 0.191301 Eh
Sum of electronic and zero-point Energies -942.720874 Eh
Sum of electronic and thermal Energies -942.705429 Eh
Sum of electronic and thermal Enthalpies -942.704485 Eh
Sum of electronic and thermal Free Energies -942.763222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3591 5.9366 0.0019 7.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5151 -115.5871 -131.3059 25.7075 0.0063 0.0021

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