GENERAL INFO

Title: 000193159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 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: -850.824916865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9557 -0.8538 0.0620 1.2830

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5915 -106.3091 -122.1176 -7.7123 1.2813 -1.4957

JOB |

Energies

Energy Value Units
SCF Done: -850.824910939 Eh
Zero-point correction 0.233131 Eh
Thermal correction to Energy 0.247941 Eh
Thermal correction to Enthalpy 0.248885 Eh
Thermal correction to Gibbs Free Energy 0.190965 Eh
Sum of electronic and zero-point Energies -850.591780 Eh
Sum of electronic and thermal Energies -850.576970 Eh
Sum of electronic and thermal Enthalpies -850.576026 Eh
Sum of electronic and thermal Free Energies -850.633946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9490 -0.8637 0.0033 1.2832

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5933 -106.3470 -122.2653 7.6384 0.0006 0.0253

Report data Creative Commons License
This HTML file Creative Commons License