GENERAL INFO

Title: 000121684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 1 F 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2034.62671412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9455 -8.2536 -1.9023 8.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3948 -114.7270 -148.1086 18.6882 -16.6585 1.8761

JOB |

Energies

Energy Value Units
SCF Done: -2034.62667207 Eh
Zero-point correction 0.299631 Eh
Thermal correction to Energy 0.325141 Eh
Thermal correction to Enthalpy 0.326085 Eh
Thermal correction to Gibbs Free Energy 0.241025 Eh
Sum of electronic and zero-point Energies -2034.327041 Eh
Sum of electronic and thermal Energies -2034.301531 Eh
Sum of electronic and thermal Enthalpies -2034.300587 Eh
Sum of electronic and thermal Free Energies -2034.385648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8861 6.6281 2.3051 8.0216

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2955 -112.2190 -148.0652 -17.2184 13.3287 3.8228

Report data Creative Commons License
This HTML file Creative Commons License