GENERAL INFO

Title: 000194926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 F 1 O 3 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: -1147.14529963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2364 -5.2621 2.4633 5.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1602 -101.2268 -101.3319 -8.7366 5.6064 0.1453

JOB |

Energies

Energy Value Units
SCF Done: -1147.14533229 Eh
Zero-point correction 0.175084 Eh
Thermal correction to Energy 0.190080 Eh
Thermal correction to Enthalpy 0.191024 Eh
Thermal correction to Gibbs Free Energy 0.130774 Eh
Sum of electronic and zero-point Energies -1146.970248 Eh
Sum of electronic and thermal Energies -1146.955252 Eh
Sum of electronic and thermal Enthalpies -1146.954308 Eh
Sum of electronic and thermal Free Energies -1147.014558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6434 -5.3111 2.0921 5.9401

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0961 -104.0133 -100.1770 -10.4491 5.4292 -0.4305

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