GENERAL INFO

Title: 000189437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113894
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 Cl 1 F 3 N 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: -1942.76051537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6230 -3.5329 0.7285 5.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0418 -145.1030 -162.6579 15.1888 -1.9133 2.9019

JOB |

Energies

Energy Value Units
SCF Done: -1942.76039310 Eh
Zero-point correction 0.267115 Eh
Thermal correction to Energy 0.289733 Eh
Thermal correction to Enthalpy 0.290677 Eh
Thermal correction to Gibbs Free Energy 0.210881 Eh
Sum of electronic and zero-point Energies -1942.493278 Eh
Sum of electronic and thermal Energies -1942.470660 Eh
Sum of electronic and thermal Enthalpies -1942.469716 Eh
Sum of electronic and thermal Free Energies -1942.549512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9932 -2.6340 -1.8031 5.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6807 -139.3100 -163.6847 -14.7686 -1.3039 -3.1288

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