GENERAL INFO

Title: 000220448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20O3S
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: -1129.92143790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6166 -4.7293 -0.1711 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7354 -123.6462 -109.1207 -13.4054 -0.1706 -0.1739

JOB |

Energies

Energy Value Units
SCF Done: -1129.92146018 Eh
Zero-point correction 0.303046 Eh
Thermal correction to Energy 0.322623 Eh
Thermal correction to Enthalpy 0.323567 Eh
Thermal correction to Gibbs Free Energy 0.250907 Eh
Sum of electronic and zero-point Energies -1129.618414 Eh
Sum of electronic and thermal Energies -1129.598837 Eh
Sum of electronic and thermal Enthalpies -1129.597893 Eh
Sum of electronic and thermal Free Energies -1129.670553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5429 -4.7566 0.0508 5.0009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7237 -122.0152 -109.1203 14.9214 0.1462 -0.2498

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