GENERAL INFO

Title: 000280626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15N5
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: -929.302786871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0543 0.0037 0.3954 0.3992

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9395 -120.9452 -124.8691 -2.1006 4.3859 -3.9464

JOB |

Energies

Energy Value Units
SCF Done: -929.302757067 Eh
Zero-point correction 0.285702 Eh
Thermal correction to Energy 0.304563 Eh
Thermal correction to Enthalpy 0.305507 Eh
Thermal correction to Gibbs Free Energy 0.236203 Eh
Sum of electronic and zero-point Energies -929.017055 Eh
Sum of electronic and thermal Energies -928.998195 Eh
Sum of electronic and thermal Enthalpies -928.997250 Eh
Sum of electronic and thermal Free Energies -929.066555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0612 -0.1115 0.3783 0.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8733 -119.0292 -126.8568 -3.5522 2.9249 -2.1550

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