GENERAL INFO

Title: 000295229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10FNO2S
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: -1165.18092280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4229 5.8468 -2.2788 6.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2593 -113.5077 -98.6789 -17.5318 3.9452 0.2269

JOB |

Energies

Energy Value Units
SCF Done: -1165.18090108 Eh
Zero-point correction 0.191951 Eh
Thermal correction to Energy 0.207555 Eh
Thermal correction to Enthalpy 0.208499 Eh
Thermal correction to Gibbs Free Energy 0.146940 Eh
Sum of electronic and zero-point Energies -1164.988950 Eh
Sum of electronic and thermal Energies -1164.973346 Eh
Sum of electronic and thermal Enthalpies -1164.972402 Eh
Sum of electronic and thermal Free Energies -1165.033961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5650 5.7910 -2.3885 6.2897

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6815 -111.9454 -99.0389 -17.2136 4.8560 0.9142

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