GENERAL INFO

Title: 000178528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 F 1 N 1 O 2 S 2
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: -1646.45258875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5628 1.4596 4.1226 5.6410

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0276 -142.1903 -148.4509 -0.0834 3.6409 -6.0376

JOB |

Energies

Energy Value Units
SCF Done: -1646.45258816 Eh
Zero-point correction 0.335495 Eh
Thermal correction to Energy 0.359755 Eh
Thermal correction to Enthalpy 0.360699 Eh
Thermal correction to Gibbs Free Energy 0.276910 Eh
Sum of electronic and zero-point Energies -1646.117093 Eh
Sum of electronic and thermal Energies -1646.092834 Eh
Sum of electronic and thermal Enthalpies -1646.091889 Eh
Sum of electronic and thermal Free Energies -1646.175678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9371 3.8019 -1.3678 5.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7938 -146.1795 -142.7581 1.1615 2.9573 6.2656

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