GENERAL INFO

Title: 000026159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 1 F 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: -1107.82340129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6694 0.0022 0.3854 0.7724

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2300 -45.5971 -44.0428 -0.0011 -0.3238 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1107.82335717 Eh
Zero-point correction 0.009273 Eh
Thermal correction to Energy 0.015240 Eh
Thermal correction to Enthalpy 0.016184 Eh
Thermal correction to Gibbs Free Energy -0.021251 Eh
Sum of electronic and zero-point Energies -1107.814084 Eh
Sum of electronic and thermal Energies -1107.808117 Eh
Sum of electronic and thermal Enthalpies -1107.807173 Eh
Sum of electronic and thermal Free Energies -1107.844608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5746 -0.5157 0.0082 0.7721

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5597 -44.0546 -45.5966 0.1220 -0.0053 -0.0319

Report data Creative Commons License
This HTML file Creative Commons License