GENERAL INFO

Title: TS6
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322427
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C11H12F7S
Calculation type: Geometry optimization TS
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1523.28344075 Eh

Spin

S^2

S**2 before annihilation = 0.7691

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 -0.1699 -0.1095 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3145 -111.0977 -110.9175 0.0851 -1.4323 0.0630

JOB |

Energies

Energy Value Units
SCF Done: -1523.28344075 Eh
Zero-point correction 0.218120 Eh
Thermal correction to Energy 0.236244 Eh
Thermal correction to Enthalpy 0.237188 Eh
Thermal correction to Gibbs Free Energy 0.164800 Eh
Sum of electronic and zero-point Energies -1523.065320 Eh
Sum of electronic and thermal Energies -1523.047197 Eh
Sum of electronic and thermal Enthalpies -1523.046253 Eh
Sum of electronic and thermal Free Energies -1523.118641 Eh

Spin

S^2

S**2 before annihilation = 0.7691

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4694 -0.1699 -0.1095 3.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3144 -111.0977 -110.9175 0.0851 -1.4323 0.0630

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