GENERAL INFO

Title: 000073932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 1 Cl 1 F 2 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: -1246.23850194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8190 -0.9300 1.9460 3.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9328 -58.3397 -55.4210 -0.6543 2.2906 -2.3398

JOB |

Energies

Energy Value Units
SCF Done: -1246.23850224 Eh
Zero-point correction 0.028147 Eh
Thermal correction to Energy 0.036762 Eh
Thermal correction to Enthalpy 0.037706 Eh
Thermal correction to Gibbs Free Energy -0.007862 Eh
Sum of electronic and zero-point Energies -1246.210355 Eh
Sum of electronic and thermal Energies -1246.201741 Eh
Sum of electronic and thermal Enthalpies -1246.200796 Eh
Sum of electronic and thermal Free Energies -1246.246364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2448 -2.2236 -1.6169 3.5494

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4045 -56.2008 -57.1736 1.5494 1.3945 3.0332

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