GENERAL INFO

Title: 000225611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134475
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: -775.925943634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3877 2.4931 0.0197 2.5231

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2209 -107.9386 -100.5662 -9.1392 -0.1232 -0.0339

JOB |

Energies

Energy Value Units
SCF Done: -775.925942933 Eh
Zero-point correction 0.243675 Eh
Thermal correction to Energy 0.257238 Eh
Thermal correction to Enthalpy 0.258182 Eh
Thermal correction to Gibbs Free Energy 0.201633 Eh
Sum of electronic and zero-point Energies -775.682268 Eh
Sum of electronic and thermal Energies -775.668705 Eh
Sum of electronic and thermal Enthalpies -775.667761 Eh
Sum of electronic and thermal Free Energies -775.724309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4159 -2.4887 -0.0006 2.5232

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0555 -108.2367 -100.5661 -8.6783 0.0467 -0.0235

Report data Creative Commons License
This HTML file Creative Commons License