GENERAL INFO

Title: 000046886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -954.318375260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1036 0.0045 -1.3835 2.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4397 -66.8002 -73.9546 -0.0383 -8.6049 -0.1471

JOB |

Energies

Energy Value Units
SCF Done: -954.318361244 Eh
Zero-point correction 0.100107 Eh
Thermal correction to Energy 0.110923 Eh
Thermal correction to Enthalpy 0.111867 Eh
Thermal correction to Gibbs Free Energy 0.062851 Eh
Sum of electronic and zero-point Energies -954.218254 Eh
Sum of electronic and thermal Energies -954.207438 Eh
Sum of electronic and thermal Enthalpies -954.206494 Eh
Sum of electronic and thermal Free Energies -954.255511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0686 -0.0234 1.4350 2.5177

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0968 -66.8096 -74.4513 -0.1051 8.4228 -0.0450

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