GENERAL INFO

Title: 000070026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 1 F 5 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: -1735.14467813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0724 -0.2109 -0.1445 3.0830

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1589 -107.2452 -96.3307 -0.2523 0.8194 0.1250

JOB |

Energies

Energy Value Units
SCF Done: -1735.14462512 Eh
Zero-point correction 0.055227 Eh
Thermal correction to Energy 0.069857 Eh
Thermal correction to Enthalpy 0.070801 Eh
Thermal correction to Gibbs Free Energy 0.011848 Eh
Sum of electronic and zero-point Energies -1735.089398 Eh
Sum of electronic and thermal Energies -1735.074768 Eh
Sum of electronic and thermal Enthalpies -1735.073824 Eh
Sum of electronic and thermal Free Energies -1735.132778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0824 -0.0337 0.0788 3.0836

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5495 -107.0023 -96.7889 0.5032 -2.2025 -1.5638

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