GENERAL INFO

Title: 000137218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71169
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 7 F 1 O 1 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: -1033.71805323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3238 -0.7909 -0.0020 2.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3803 -84.1279 -98.2203 4.7416 -0.0104 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1033.71805312 Eh
Zero-point correction 0.152934 Eh
Thermal correction to Energy 0.163590 Eh
Thermal correction to Enthalpy 0.164535 Eh
Thermal correction to Gibbs Free Energy 0.116576 Eh
Sum of electronic and zero-point Energies -1033.565119 Eh
Sum of electronic and thermal Energies -1033.554463 Eh
Sum of electronic and thermal Enthalpies -1033.553519 Eh
Sum of electronic and thermal Free Energies -1033.601477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3236 0.7915 0.0020 2.4547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2056 -83.9005 -98.2203 -4.3760 0.0109 0.0032

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