GENERAL INFO

Title: 000284615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18O3S
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: -1204.83982020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0810 0.6896 -2.1233 2.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1352 -118.0372 -140.9161 4.5283 -16.4154 5.3609

JOB |

Energies

Energy Value Units
SCF Done: -1204.83978625 Eh
Zero-point correction 0.296321 Eh
Thermal correction to Energy 0.314398 Eh
Thermal correction to Enthalpy 0.315343 Eh
Thermal correction to Gibbs Free Energy 0.248944 Eh
Sum of electronic and zero-point Energies -1204.543465 Eh
Sum of electronic and thermal Energies -1204.525388 Eh
Sum of electronic and thermal Enthalpies -1204.524444 Eh
Sum of electronic and thermal Free Energies -1204.590843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1100 1.7989 -1.2984 2.4807

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7080 -131.4233 -127.3379 12.8830 -10.5418 12.3994

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