GENERAL INFO

Title: 000242627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145915
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: -775.924090865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1232 -1.9630 0.7340 2.3778

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3282 -82.4677 -105.3739 -7.7935 -2.6327 -6.4247

JOB |

Energies

Energy Value Units
SCF Done: -775.924111902 Eh
Zero-point correction 0.243637 Eh
Thermal correction to Energy 0.258002 Eh
Thermal correction to Enthalpy 0.258946 Eh
Thermal correction to Gibbs Free Energy 0.201186 Eh
Sum of electronic and zero-point Energies -775.680475 Eh
Sum of electronic and thermal Energies -775.666110 Eh
Sum of electronic and thermal Enthalpies -775.665166 Eh
Sum of electronic and thermal Free Energies -775.722926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0946 2.0276 -0.5879 2.3780

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6563 -81.4084 -106.1702 7.1462 3.2860 -4.6393

Report data Creative Commons License
This HTML file Creative Commons License