GENERAL INFO

Title: 000159093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 F 2 N 4 O 6 S 1
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: -1846.16330245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2868 -3.5100 2.8261 5.0534

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4926 -148.4251 -183.7625 30.3897 15.6458 -4.3304

JOB |

Energies

Energy Value Units
SCF Done: -1846.16323605 Eh
Zero-point correction 0.285826 Eh
Thermal correction to Energy 0.314369 Eh
Thermal correction to Enthalpy 0.315313 Eh
Thermal correction to Gibbs Free Energy 0.220028 Eh
Sum of electronic and zero-point Energies -1845.877410 Eh
Sum of electronic and thermal Energies -1845.848867 Eh
Sum of electronic and thermal Enthalpies -1845.847923 Eh
Sum of electronic and thermal Free Energies -1845.943208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2228 -2.6652 -3.6724 5.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8355 -152.0501 -179.5092 -33.0386 7.1313 12.3214

Report data Creative Commons License
This HTML file Creative Commons License