GENERAL INFO

Title: 000178193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 2 Cl 1 F 3 N 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: -1420.00474795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2164 0.1659 -0.0062 6.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3092 -74.6630 -78.6153 -7.9468 -0.0123 0.0074

JOB |

Energies

Energy Value Units
SCF Done: -1420.00474519 Eh
Zero-point correction 0.063738 Eh
Thermal correction to Energy 0.074579 Eh
Thermal correction to Enthalpy 0.075523 Eh
Thermal correction to Gibbs Free Energy 0.025594 Eh
Sum of electronic and zero-point Energies -1419.941007 Eh
Sum of electronic and thermal Energies -1419.930167 Eh
Sum of electronic and thermal Enthalpies -1419.929222 Eh
Sum of electronic and thermal Free Energies -1419.979151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2186 -0.0374 0.0000 6.2187

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9361 -74.1033 -78.6153 -10.5043 0.0004 0.0016

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