GENERAL INFO

Title: 000114811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 Cl 2 F 1 N 1 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: -2237.83763061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7913 -4.8709 1.9864 7.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.3993 -150.6625 -145.7304 16.5435 -15.9021 -6.3414

JOB |

Energies

Energy Value Units
SCF Done: -2237.83765487 Eh
Zero-point correction 0.248024 Eh
Thermal correction to Energy 0.271188 Eh
Thermal correction to Enthalpy 0.272133 Eh
Thermal correction to Gibbs Free Energy 0.190569 Eh
Sum of electronic and zero-point Energies -2237.589631 Eh
Sum of electronic and thermal Energies -2237.566467 Eh
Sum of electronic and thermal Enthalpies -2237.565522 Eh
Sum of electronic and thermal Free Energies -2237.647086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6674 3.9267 3.6633 7.1150

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.7220 -153.0881 -145.0822 11.9621 23.0116 4.2534

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