GENERAL INFO

Title: 000126176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 F 5 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: -1892.07108870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7939 2.2549 -2.2485 7.5031

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3455 -183.1754 -182.6397 -8.8032 10.7562 8.1390

JOB |

Energies

Energy Value Units
SCF Done: -1892.07102246 Eh
Zero-point correction 0.383810 Eh
Thermal correction to Energy 0.415149 Eh
Thermal correction to Enthalpy 0.416093 Eh
Thermal correction to Gibbs Free Energy 0.315623 Eh
Sum of electronic and zero-point Energies -1891.687212 Eh
Sum of electronic and thermal Energies -1891.655873 Eh
Sum of electronic and thermal Enthalpies -1891.654929 Eh
Sum of electronic and thermal Free Energies -1891.755400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5672 2.2090 2.8776 7.5026

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.3513 -178.7128 -185.6527 6.4081 12.5243 -6.4134

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