GENERAL INFO

Title: 000126639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 O 3 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: -1360.78809349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0986 2.8791 -1.2383 3.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5616 -144.9159 -143.2398 6.2711 -11.6326 8.4521

JOB |

Energies

Energy Value Units
SCF Done: -1360.78803864 Eh
Zero-point correction 0.384866 Eh
Thermal correction to Energy 0.408453 Eh
Thermal correction to Enthalpy 0.409397 Eh
Thermal correction to Gibbs Free Energy 0.324014 Eh
Sum of electronic and zero-point Energies -1360.403173 Eh
Sum of electronic and thermal Energies -1360.379586 Eh
Sum of electronic and thermal Enthalpies -1360.378641 Eh
Sum of electronic and thermal Free Energies -1360.464025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0252 -2.0369 2.3849 3.1364

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0592 -137.9455 -149.9358 -0.4258 13.2741 5.3606

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