GENERAL INFO

Title: 000232308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N5O
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: -925.998491398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7489 -7.2583 -1.1486 13.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8549 -105.3171 -120.4733 -26.1236 -1.8580 -2.6943

JOB |

Energies

Energy Value Units
SCF Done: -925.998499864 Eh
Zero-point correction 0.237279 Eh
Thermal correction to Energy 0.253696 Eh
Thermal correction to Enthalpy 0.254640 Eh
Thermal correction to Gibbs Free Energy 0.192521 Eh
Sum of electronic and zero-point Energies -925.761221 Eh
Sum of electronic and thermal Energies -925.744804 Eh
Sum of electronic and thermal Enthalpies -925.743860 Eh
Sum of electronic and thermal Free Energies -925.805979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7172 7.3675 -0.6821 13.8578

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4073 -106.7971 -119.9856 -26.6233 -0.0438 3.8435

Report data Creative Commons License
This HTML file Creative Commons License