GENERAL INFO

Title: 000055319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 F 1 N 3 O 3 S 2
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: -2138.93245820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4902 -2.4887 0.1884 5.1372

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.1455 -193.9683 -194.5803 5.1881 41.2251 -4.8273

JOB |

Energies

Energy Value Units
SCF Done: -2138.93230503 Eh
Zero-point correction 0.466034 Eh
Thermal correction to Energy 0.497755 Eh
Thermal correction to Enthalpy 0.498700 Eh
Thermal correction to Gibbs Free Energy 0.399584 Eh
Sum of electronic and zero-point Energies -2138.466271 Eh
Sum of electronic and thermal Energies -2138.434550 Eh
Sum of electronic and thermal Enthalpies -2138.433606 Eh
Sum of electronic and thermal Free Energies -2138.532721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9153 3.3145 -0.2969 5.1384

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.3408 -194.6574 -193.4783 3.4373 -40.7189 3.4977

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