GENERAL INFO

Title: 000129581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 N 2 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: -1603.85764466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 6.6952 0.3826 6.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.8731 -160.0141 -155.0900 -9.8645 -2.0044 3.1446

JOB |

Energies

Energy Value Units
SCF Done: -1603.85761168 Eh
Zero-point correction 0.327023 Eh
Thermal correction to Energy 0.351219 Eh
Thermal correction to Enthalpy 0.352163 Eh
Thermal correction to Gibbs Free Energy 0.270672 Eh
Sum of electronic and zero-point Energies -1603.530589 Eh
Sum of electronic and thermal Energies -1603.506393 Eh
Sum of electronic and thermal Enthalpies -1603.505449 Eh
Sum of electronic and thermal Free Energies -1603.586940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9531 6.5622 1.3657 6.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9947 -159.4390 -157.2788 10.2396 0.7946 -4.7896

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