GENERAL INFO

Title: 000060539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 13 F 3 N 2 O 3 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: -1686.57908420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4140 -1.5273 -2.0657 7.8465

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9117 -157.6846 -151.1746 -8.1737 -5.8317 7.4532

JOB |

Energies

Energy Value Units
SCF Done: -1686.57908195 Eh
Zero-point correction 0.268032 Eh
Thermal correction to Energy 0.292339 Eh
Thermal correction to Enthalpy 0.293283 Eh
Thermal correction to Gibbs Free Energy 0.208417 Eh
Sum of electronic and zero-point Energies -1686.311049 Eh
Sum of electronic and thermal Energies -1686.286743 Eh
Sum of electronic and thermal Enthalpies -1686.285799 Eh
Sum of electronic and thermal Free Energies -1686.370665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5188 2.1748 0.5555 7.8467

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1917 -146.9171 -160.4510 6.3812 -1.3295 5.9033

Report data Creative Commons License
This HTML file Creative Commons License