GENERAL INFO

Title: 000055013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34477
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: -1243.59785737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0827 -1.6053 -0.1453 2.6336

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2897 -82.2291 -92.7217 -10.2131 1.0699 -0.2779

JOB |

Energies

Energy Value Units
SCF Done: -1243.59784245 Eh
Zero-point correction 0.155773 Eh
Thermal correction to Energy 0.166964 Eh
Thermal correction to Enthalpy 0.167908 Eh
Thermal correction to Gibbs Free Energy 0.116689 Eh
Sum of electronic and zero-point Energies -1243.442069 Eh
Sum of electronic and thermal Energies -1243.430878 Eh
Sum of electronic and thermal Enthalpies -1243.429934 Eh
Sum of electronic and thermal Free Energies -1243.481154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0660 -1.6313 -0.0679 2.6333

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6408 -82.2976 -92.6198 -10.4651 1.8708 -0.9729

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