GENERAL INFO

Title: 000129360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 F 2 N 1 O 4 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: -1802.41064873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5910 4.9783 2.7938 8.7195

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.2459 -182.6984 -168.3877 13.4382 -14.3467 0.5286

JOB |

Energies

Energy Value Units
SCF Done: -1802.41061639 Eh
Zero-point correction 0.385752 Eh
Thermal correction to Energy 0.413998 Eh
Thermal correction to Enthalpy 0.414942 Eh
Thermal correction to Gibbs Free Energy 0.323796 Eh
Sum of electronic and zero-point Energies -1802.024864 Eh
Sum of electronic and thermal Energies -1801.996619 Eh
Sum of electronic and thermal Enthalpies -1801.995674 Eh
Sum of electronic and thermal Free Energies -1802.086821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7152 5.7186 3.2682 8.7205

Quadrupole moment

XX YY ZZ XY XZ YZ
-236.1367 -180.2344 -169.4068 7.1508 -14.8252 -2.3221

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