GENERAL INFO

Title: 000154963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97291
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: -1696.98820144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4094 3.9225 -9.3397 10.1382

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.3703 -157.3605 -174.5188 0.0509 -34.2136 -0.6601

JOB |

Energies

Energy Value Units
SCF Done: -1696.98812207 Eh
Zero-point correction 0.346403 Eh
Thermal correction to Energy 0.372450 Eh
Thermal correction to Enthalpy 0.373395 Eh
Thermal correction to Gibbs Free Energy 0.288765 Eh
Sum of electronic and zero-point Energies -1696.641719 Eh
Sum of electronic and thermal Energies -1696.615672 Eh
Sum of electronic and thermal Enthalpies -1696.614727 Eh
Sum of electronic and thermal Free Energies -1696.699357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8838 -7.8732 6.3267 10.1388

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1997 -155.5969 -176.8162 -4.2778 31.9731 3.1486

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