GENERAL INFO

Title: INT1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/322426
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C5H6F5S
Calculation type: Geometry optimization Minimum
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: -1091.44941507 Eh

Spin

S^2

S**2 before annihilation = 0.7577

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 2.8592 -0.0040 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7842 -72.2606 -66.5372 -1.1956 0.0034 0.0114

JOB |

Energies

Energy Value Units
SCF Done: -1091.44941507 Eh
Zero-point correction 0.112828 Eh
Thermal correction to Energy 0.122366 Eh
Thermal correction to Enthalpy 0.123310 Eh
Thermal correction to Gibbs Free Energy 0.076624 Eh
Sum of electronic and zero-point Energies -1091.336587 Eh
Sum of electronic and thermal Energies -1091.327049 Eh
Sum of electronic and thermal Enthalpies -1091.326105 Eh
Sum of electronic and thermal Free Energies -1091.372791 Eh

Spin

S^2

S**2 before annihilation = 0.7577

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7109 2.8592 -0.0040 2.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7842 -72.2606 -66.5372 -1.1956 0.0034 0.0114

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