GENERAL INFO

Title: 000068751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 F 4 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: -1872.32095523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1566 -3.9399 -0.4452 4.1302

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.1256 -211.2644 -176.5745 18.3278 14.6837 10.4938

JOB |

Energies

Energy Value Units
SCF Done: -1872.32092047 Eh
Zero-point correction 0.448394 Eh
Thermal correction to Energy 0.478001 Eh
Thermal correction to Enthalpy 0.478945 Eh
Thermal correction to Gibbs Free Energy 0.383226 Eh
Sum of electronic and zero-point Energies -1871.872527 Eh
Sum of electronic and thermal Energies -1871.842920 Eh
Sum of electronic and thermal Enthalpies -1871.841976 Eh
Sum of electronic and thermal Free Energies -1871.937695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2788 -3.9092 -0.3780 4.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.6149 -211.9759 -177.3074 18.1182 15.1590 10.3195

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