GENERAL INFO

Title: 000220182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18O5S
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: -1317.25502172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3533 -0.1226 -0.5201 0.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8958 -122.1139 -123.0815 -3.2816 4.0368 -1.6995

JOB |

Energies

Energy Value Units
SCF Done: -1317.25488605 Eh
Zero-point correction 0.296926 Eh
Thermal correction to Energy 0.318617 Eh
Thermal correction to Enthalpy 0.319561 Eh
Thermal correction to Gibbs Free Energy 0.242196 Eh
Sum of electronic and zero-point Energies -1316.957960 Eh
Sum of electronic and thermal Energies -1316.936269 Eh
Sum of electronic and thermal Enthalpies -1316.935325 Eh
Sum of electronic and thermal Free Energies -1317.012690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2762 0.3831 -0.4342 0.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8429 -122.2026 -123.9670 -4.3123 -1.2005 1.3052

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