GENERAL INFO

Title: 000108043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 F 1 N 3 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: -1628.92520422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8413 -3.8287 -0.8548 4.8438

Quadrupole moment

XX YY ZZ XY XZ YZ
-220.2986 -164.1859 -180.3581 -0.6870 6.1084 2.8463

JOB |

Energies

Energy Value Units
SCF Done: -1628.92517932 Eh
Zero-point correction 0.466382 Eh
Thermal correction to Energy 0.494471 Eh
Thermal correction to Enthalpy 0.495415 Eh
Thermal correction to Gibbs Free Energy 0.400030 Eh
Sum of electronic and zero-point Energies -1628.458797 Eh
Sum of electronic and thermal Energies -1628.430709 Eh
Sum of electronic and thermal Enthalpies -1628.429765 Eh
Sum of electronic and thermal Free Energies -1628.525150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9658 -3.7790 -0.6198 4.8437

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.0478 -164.3495 -180.8802 0.3339 7.2241 2.0773

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