GENERAL INFO

Title: 000174823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 O 5 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: -1357.51641148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7583 0.9368 1.9587 2.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3044 -123.7743 -138.9751 11.2494 -2.6653 -12.9789

JOB |

Energies

Energy Value Units
SCF Done: -1357.51633769 Eh
Zero-point correction 0.344449 Eh
Thermal correction to Energy 0.368581 Eh
Thermal correction to Enthalpy 0.369525 Eh
Thermal correction to Gibbs Free Energy 0.287179 Eh
Sum of electronic and zero-point Energies -1357.171888 Eh
Sum of electronic and thermal Energies -1357.147757 Eh
Sum of electronic and thermal Enthalpies -1357.146813 Eh
Sum of electronic and thermal Free Energies -1357.229159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0997 1.8243 -0.2546 2.7931

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6303 -142.1761 -124.1349 -8.5466 -11.0082 7.4147

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