GENERAL INFO

Title: 000281290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H22O4S
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: -1282.40069261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3406 -5.7268 2.4920 7.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4242 -130.6588 -128.8233 -18.0486 11.8667 -1.3656

JOB |

Energies

Energy Value Units
SCF Done: -1282.40064433 Eh
Zero-point correction 0.340280 Eh
Thermal correction to Energy 0.362659 Eh
Thermal correction to Enthalpy 0.363604 Eh
Thermal correction to Gibbs Free Energy 0.286939 Eh
Sum of electronic and zero-point Energies -1282.060364 Eh
Sum of electronic and thermal Energies -1282.037985 Eh
Sum of electronic and thermal Enthalpies -1282.037041 Eh
Sum of electronic and thermal Free Energies -1282.113705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5359 5.4051 2.9060 7.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2981 -128.7692 -127.8144 -16.7154 -13.3910 2.3709

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