GENERAL INFO

Title: 000124293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 5
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: -775.917378775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2439 1.5303 -6.1560 8.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5806 -101.2817 -101.0898 2.1303 -15.4654 1.2441

JOB |

Energies

Energy Value Units
SCF Done: -775.917350697 Eh
Zero-point correction 0.243746 Eh
Thermal correction to Energy 0.258611 Eh
Thermal correction to Enthalpy 0.259555 Eh
Thermal correction to Gibbs Free Energy 0.199847 Eh
Sum of electronic and zero-point Energies -775.673605 Eh
Sum of electronic and thermal Energies -775.658740 Eh
Sum of electronic and thermal Enthalpies -775.657795 Eh
Sum of electronic and thermal Free Energies -775.717504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4617 -3.8572 -3.3328 8.2303

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6712 -94.7886 -101.6301 -5.6209 -6.0314 1.7180

Report data Creative Commons License
This HTML file Creative Commons License