GENERAL INFO

Title: 000189598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 Cl 2 F 2 N 1 O 2 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: -1916.87555443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7489 0.9821 -0.1481 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9283 -98.9660 -99.6273 5.8172 9.9662 3.2706

JOB |

Energies

Energy Value Units
SCF Done: -1916.87550126 Eh
Zero-point correction 0.125914 Eh
Thermal correction to Energy 0.141369 Eh
Thermal correction to Enthalpy 0.142314 Eh
Thermal correction to Gibbs Free Energy 0.078555 Eh
Sum of electronic and zero-point Energies -1916.749587 Eh
Sum of electronic and thermal Energies -1916.734132 Eh
Sum of electronic and thermal Enthalpies -1916.733188 Eh
Sum of electronic and thermal Free Energies -1916.796946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7365 -0.8486 -0.5792 2.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0055 -102.2410 -95.4691 4.7603 -11.2991 -1.2167

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