GENERAL INFO

Title: 000276719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174689
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H17FN4O5S2
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: -2337.17638892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9120 -4.6004 -1.6865 5.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7530 -189.2654 -207.5566 5.9038 -11.7222 25.8231

JOB |

Energies

Energy Value Units
SCF Done: -2337.17638086 Eh
Zero-point correction 0.348510 Eh
Thermal correction to Energy 0.381578 Eh
Thermal correction to Enthalpy 0.382522 Eh
Thermal correction to Gibbs Free Energy 0.278670 Eh
Sum of electronic and zero-point Energies -2336.827871 Eh
Sum of electronic and thermal Energies -2336.794803 Eh
Sum of electronic and thermal Enthalpies -2336.793859 Eh
Sum of electronic and thermal Free Energies -2336.897711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 -5.2836 -0.0034 5.7000

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1657 -184.9904 -220.3783 -6.5402 15.6459 -16.3139

Report data Creative Commons License
This HTML file Creative Commons License