GENERAL INFO

Title: 000151183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 3 N 2 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: -1878.53455741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5712 -0.7123 -0.5465 3.6824

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.2320 -193.9064 -180.4610 6.2424 -7.0240 12.1526

JOB |

Energies

Energy Value Units
SCF Done: -1878.53454509 Eh
Zero-point correction 0.338871 Eh
Thermal correction to Energy 0.366048 Eh
Thermal correction to Enthalpy 0.366993 Eh
Thermal correction to Gibbs Free Energy 0.275113 Eh
Sum of electronic and zero-point Energies -1878.195674 Eh
Sum of electronic and thermal Energies -1878.168497 Eh
Sum of electronic and thermal Enthalpies -1878.167553 Eh
Sum of electronic and thermal Free Energies -1878.259432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5809 -0.7275 0.4489 3.6815

Quadrupole moment

XX YY ZZ XY XZ YZ
-211.5244 -192.0596 -182.2842 -5.6241 -6.8364 -13.0906

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