GENERAL INFO

Title: 000154957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 F 1 N 3 O 3 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: -1697.00075909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2526 4.8463 -0.0891 5.8372

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0709 -168.5746 -159.8066 7.0246 10.5893 -23.9274

JOB |

Energies

Energy Value Units
SCF Done: -1697.00070913 Eh
Zero-point correction 0.346779 Eh
Thermal correction to Energy 0.372781 Eh
Thermal correction to Enthalpy 0.373725 Eh
Thermal correction to Gibbs Free Energy 0.289117 Eh
Sum of electronic and zero-point Energies -1696.653930 Eh
Sum of electronic and thermal Energies -1696.627928 Eh
Sum of electronic and thermal Enthalpies -1696.626984 Eh
Sum of electronic and thermal Free Energies -1696.711592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0867 -3.8059 -1.6973 5.8367

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.2513 -148.1760 -177.2676 7.4917 -10.8966 -15.3019

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