GENERAL INFO

Title: Cy-Otf
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493245
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C7H9F3O3S
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
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: -1193.80014102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9361 2.7355 0.1076 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5706 -86.0223 -90.6151 4.5060 1.7285 -0.3409

JOB |

Energies

Energy Value Units
SCF Done: -1193.80014102 Eh
Zero-point correction 0.166573 Eh
Thermal correction to Energy 0.179803 Eh
Thermal correction to Enthalpy 0.180748 Eh
Thermal correction to Gibbs Free Energy 0.124612 Eh
Sum of electronic and zero-point Energies -1193.633568 Eh
Sum of electronic and thermal Energies -1193.620338 Eh
Sum of electronic and thermal Enthalpies -1193.619393 Eh
Sum of electronic and thermal Free Energies -1193.675529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9361 2.7355 0.1076 4.7945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5706 -86.0223 -90.6151 4.5060 1.7285 -0.3409

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