GENERAL INFO

Title: 000255410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.916623322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -2.1393 -0.1773 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4367 -101.2050 -109.8032 -5.7389 -0.5412 0.6418

JOB |

Energies

Energy Value Units
SCF Done: -775.916643439 Eh
Zero-point correction 0.243475 Eh
Thermal correction to Energy 0.258615 Eh
Thermal correction to Enthalpy 0.259559 Eh
Thermal correction to Gibbs Free Energy 0.200575 Eh
Sum of electronic and zero-point Energies -775.673168 Eh
Sum of electronic and thermal Energies -775.658028 Eh
Sum of electronic and thermal Enthalpies -775.657084 Eh
Sum of electronic and thermal Free Energies -775.716068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7526 2.1411 -0.0096 2.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3060 -101.3772 -109.8522 -5.7443 -0.0017 0.0964

Report data Creative Commons License
This HTML file Creative Commons License