GENERAL INFO

Title: 000057241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 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: -757.421235390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.2885 -0.2245 -0.6913 13.3083

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2666 -106.8355 -113.5565 -0.2749 -0.2985 -3.9948

JOB |

Energies

Energy Value Units
SCF Done: -757.421276811 Eh
Zero-point correction 0.207115 Eh
Thermal correction to Energy 0.222819 Eh
Thermal correction to Enthalpy 0.223763 Eh
Thermal correction to Gibbs Free Energy 0.163158 Eh
Sum of electronic and zero-point Energies -757.214162 Eh
Sum of electronic and thermal Energies -757.198458 Eh
Sum of electronic and thermal Enthalpies -757.197513 Eh
Sum of electronic and thermal Free Energies -757.258119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1608 1.9744 -0.1574 13.3090

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3100 -115.3981 -104.9977 -0.3350 0.0721 -0.5416

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