GENERAL INFO

Title: 000091605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 F 1 O 2 S 1
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: -1419.30241903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3622 -0.3789 1.0857 4.5112

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0484 -153.3409 -137.5668 13.5057 -12.8054 -7.6757

JOB |

Energies

Energy Value Units
SCF Done: -1419.30239298 Eh
Zero-point correction 0.311692 Eh
Thermal correction to Energy 0.334298 Eh
Thermal correction to Enthalpy 0.335242 Eh
Thermal correction to Gibbs Free Energy 0.256987 Eh
Sum of electronic and zero-point Energies -1418.990701 Eh
Sum of electronic and thermal Energies -1418.968095 Eh
Sum of electronic and thermal Enthalpies -1418.967151 Eh
Sum of electronic and thermal Free Energies -1419.045406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3860 -0.5489 0.8985 4.5106

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2927 -148.1405 -143.6553 17.2633 -8.1363 -10.7432

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