GENERAL INFO

Title: 000066823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 F 1 N 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: -934.481784532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.3586 -0.0005 0.2881 10.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0706 -66.1449 -79.0156 0.0000 1.1999 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -934.481783410 Eh
Zero-point correction 0.114370 Eh
Thermal correction to Energy 0.125236 Eh
Thermal correction to Enthalpy 0.126180 Eh
Thermal correction to Gibbs Free Energy 0.077079 Eh
Sum of electronic and zero-point Energies -934.367413 Eh
Sum of electronic and thermal Energies -934.356548 Eh
Sum of electronic and thermal Enthalpies -934.355603 Eh
Sum of electronic and thermal Free Energies -934.404704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3569 0.0000 -0.3400 10.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.4474 -66.1448 -79.0210 0.0000 0.9417 0.0000

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