GENERAL INFO

Title: 000282331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N5
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: -850.741762509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0113 -5.4926 -0.8601 5.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1326 -106.1926 -119.1155 -6.4219 -3.2423 1.7929

JOB |

Energies

Energy Value Units
SCF Done: -850.741709140 Eh
Zero-point correction 0.227552 Eh
Thermal correction to Energy 0.244104 Eh
Thermal correction to Enthalpy 0.245048 Eh
Thermal correction to Gibbs Free Energy 0.181859 Eh
Sum of electronic and zero-point Energies -850.514158 Eh
Sum of electronic and thermal Energies -850.497605 Eh
Sum of electronic and thermal Enthalpies -850.496661 Eh
Sum of electronic and thermal Free Energies -850.559850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0037 5.5613 0.0006 5.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2597 -106.7537 -119.2836 6.5676 0.1305 0.0441

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