GENERAL INFO

Title: 000055011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 F 1 S 2
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: -1243.59773347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2719 0.3284 0.1700 3.2927

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5690 -76.7788 -92.4929 4.7363 -1.6751 -2.2614

JOB |

Energies

Energy Value Units
SCF Done: -1243.59771604 Eh
Zero-point correction 0.155732 Eh
Thermal correction to Energy 0.166920 Eh
Thermal correction to Enthalpy 0.167865 Eh
Thermal correction to Gibbs Free Energy 0.116944 Eh
Sum of electronic and zero-point Energies -1243.441984 Eh
Sum of electronic and thermal Energies -1243.430796 Eh
Sum of electronic and thermal Enthalpies -1243.429851 Eh
Sum of electronic and thermal Free Energies -1243.480772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2587 -0.3687 0.2898 3.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7967 -91.0246 -78.4712 -0.6615 5.0735 -5.0211

Report data Creative Commons License
This HTML file Creative Commons License