GENERAL INFO

Title: 000051210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 F 1 N 2 O 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: -1417.81447200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6220 -2.4903 -0.9540 3.1214

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.5372 -128.3706 -143.3636 -2.4515 -9.7729 -11.6573

JOB |

Energies

Energy Value Units
SCF Done: -1417.81448550 Eh
Zero-point correction 0.360660 Eh
Thermal correction to Energy 0.382119 Eh
Thermal correction to Enthalpy 0.383063 Eh
Thermal correction to Gibbs Free Energy 0.310151 Eh
Sum of electronic and zero-point Energies -1417.453825 Eh
Sum of electronic and thermal Energies -1417.432366 Eh
Sum of electronic and thermal Enthalpies -1417.431422 Eh
Sum of electronic and thermal Free Energies -1417.504334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0001 0.3104 0.8035 3.1213

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8839 -152.6149 -141.6288 -16.1750 -14.1717 -2.1809

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