GENERAL INFO

Title: 000117086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 Cl 1 F 3 N 3 O 4 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: -2356.13337826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6986 -1.5338 -4.1508 4.7399

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7001 -214.0902 -182.5824 -41.8888 26.2538 4.2264

JOB |

Energies

Energy Value Units
SCF Done: -2356.13328694 Eh
Zero-point correction 0.355300 Eh
Thermal correction to Energy 0.387304 Eh
Thermal correction to Enthalpy 0.388248 Eh
Thermal correction to Gibbs Free Energy 0.285939 Eh
Sum of electronic and zero-point Energies -2355.777987 Eh
Sum of electronic and thermal Energies -2355.745983 Eh
Sum of electronic and thermal Enthalpies -2355.745039 Eh
Sum of electronic and thermal Free Energies -2355.847348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6232 -1.1470 -4.3032 4.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.3531 -212.8515 -181.1840 -43.5781 21.4502 0.2780

Report data Creative Commons License
This HTML file Creative Commons License