GENERAL INFO

Title: 000129774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 22 O 4 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: -1358.65174437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0573 4.1636 -0.4366 4.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9575 -152.0438 -135.7359 31.9009 5.1564 -0.2601

JOB |

Energies

Energy Value Units
SCF Done: -1358.65171477 Eh
Zero-point correction 0.355592 Eh
Thermal correction to Energy 0.377203 Eh
Thermal correction to Enthalpy 0.378147 Eh
Thermal correction to Gibbs Free Energy 0.304159 Eh
Sum of electronic and zero-point Energies -1358.296123 Eh
Sum of electronic and thermal Energies -1358.274512 Eh
Sum of electronic and thermal Enthalpies -1358.273567 Eh
Sum of electronic and thermal Free Energies -1358.347556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0387 4.1767 -0.3965 4.6646

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8549 -152.5608 -136.0650 32.6267 5.1256 -1.4400

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