GENERAL INFO

Title: 000063188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 1 N 3 O 1 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: -1931.32605677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3691 -3.1469 -0.5647 3.2184

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3589 -168.4554 -164.0337 2.1077 7.5388 -4.5702

JOB |

Energies

Energy Value Units
SCF Done: -1931.32604235 Eh
Zero-point correction 0.341645 Eh
Thermal correction to Energy 0.366895 Eh
Thermal correction to Enthalpy 0.367839 Eh
Thermal correction to Gibbs Free Energy 0.281819 Eh
Sum of electronic and zero-point Energies -1930.984398 Eh
Sum of electronic and thermal Energies -1930.959148 Eh
Sum of electronic and thermal Enthalpies -1930.958203 Eh
Sum of electronic and thermal Free Energies -1931.044224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9371 -2.4648 0.7248 3.2176

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1526 -165.9846 -163.1119 -1.2675 8.7748 0.4032

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