GENERAL INFO

Title: 000271634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7F3O3S
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: -1459.58735321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1445 0.8489 -5.1274 6.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1108 -138.5611 -129.3316 5.3208 -5.3221 -5.4053

JOB |

Energies

Energy Value Units
SCF Done: -1459.58736581 Eh
Zero-point correction 0.175038 Eh
Thermal correction to Energy 0.193159 Eh
Thermal correction to Enthalpy 0.194103 Eh
Thermal correction to Gibbs Free Energy 0.126479 Eh
Sum of electronic and zero-point Energies -1459.412328 Eh
Sum of electronic and thermal Energies -1459.394207 Eh
Sum of electronic and thermal Enthalpies -1459.393263 Eh
Sum of electronic and thermal Free Energies -1459.460887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2168 -1.3967 4.9604 6.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7411 -138.5226 -129.0164 1.2546 6.4579 -5.5062

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