GENERAL INFO

Title: 000192646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 F 1 N 1 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: -1214.87582981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8014 -0.5258 -2.4298 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6143 -127.3484 -130.2598 2.7265 10.5995 -0.3813

JOB |

Energies

Energy Value Units
SCF Done: -1214.87581321 Eh
Zero-point correction 0.397692 Eh
Thermal correction to Energy 0.417449 Eh
Thermal correction to Enthalpy 0.418393 Eh
Thermal correction to Gibbs Free Energy 0.348432 Eh
Sum of electronic and zero-point Energies -1214.478121 Eh
Sum of electronic and thermal Energies -1214.458364 Eh
Sum of electronic and thermal Enthalpies -1214.457420 Eh
Sum of electronic and thermal Free Energies -1214.527382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7502 0.1243 2.4981 2.6113

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1998 -127.3794 -129.4441 -0.6502 -10.9666 -0.4521

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