GENERAL INFO

Title: 000048875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 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: -853.183246758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4415 -0.4915 0.2120 5.4678

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4493 -130.8906 -116.2157 5.8424 -3.9536 8.3808

JOB |

Energies

Energy Value Units
SCF Done: -853.183221632 Eh
Zero-point correction 0.274624 Eh
Thermal correction to Energy 0.292654 Eh
Thermal correction to Enthalpy 0.293598 Eh
Thermal correction to Gibbs Free Energy 0.226501 Eh
Sum of electronic and zero-point Energies -852.908598 Eh
Sum of electronic and thermal Energies -852.890568 Eh
Sum of electronic and thermal Enthalpies -852.889624 Eh
Sum of electronic and thermal Free Energies -852.956721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4109 -0.7819 0.1255 5.4686

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6972 -133.3226 -113.0923 -7.5537 0.0861 3.7956

Report data Creative Commons License
This HTML file Creative Commons License