GENERAL INFO

Title: 000206323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10FN3O2S
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: -1388.83733030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1223 4.4979 -0.0326 5.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1348 -138.0627 -128.0489 -1.5551 0.0535 0.0629

JOB |

Energies

Energy Value Units
SCF Done: -1388.83732992 Eh
Zero-point correction 0.222119 Eh
Thermal correction to Energy 0.240411 Eh
Thermal correction to Enthalpy 0.241355 Eh
Thermal correction to Gibbs Free Energy 0.174064 Eh
Sum of electronic and zero-point Energies -1388.615211 Eh
Sum of electronic and thermal Energies -1388.596919 Eh
Sum of electronic and thermal Enthalpies -1388.595975 Eh
Sum of electronic and thermal Free Energies -1388.663266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0788 4.5279 -0.0015 5.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0740 -136.9849 -128.0486 -1.6872 -0.0070 0.0065

Report data Creative Commons License
This HTML file Creative Commons License