GENERAL INFO

Title: 000223732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131587
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: -775.917561098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 -1.3047 -0.1038 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3715 -99.3691 -109.7987 -3.1511 -0.1969 0.8212

JOB |

Energies

Energy Value Units
SCF Done: -775.917550979 Eh
Zero-point correction 0.242982 Eh
Thermal correction to Energy 0.258500 Eh
Thermal correction to Enthalpy 0.259444 Eh
Thermal correction to Gibbs Free Energy 0.198461 Eh
Sum of electronic and zero-point Energies -775.674569 Eh
Sum of electronic and thermal Energies -775.659051 Eh
Sum of electronic and thermal Enthalpies -775.658107 Eh
Sum of electronic and thermal Free Energies -775.719090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7110 -1.3209 0.0018 1.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4643 -99.1303 -109.8628 -3.2882 -0.0026 0.0092

Report data Creative Commons License
This HTML file Creative Commons License