GENERAL INFO

Title: 000033360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1279.02036000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5906 -0.5496 2.9879 5.5049

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8887 -117.2233 -127.7642 -0.3069 19.7282 -0.4110

JOB |

Energies

Energy Value Units
SCF Done: -1279.02038728 Eh
Zero-point correction 0.287597 Eh
Thermal correction to Energy 0.309119 Eh
Thermal correction to Enthalpy 0.310063 Eh
Thermal correction to Gibbs Free Energy 0.235196 Eh
Sum of electronic and zero-point Energies -1278.732790 Eh
Sum of electronic and thermal Energies -1278.711268 Eh
Sum of electronic and thermal Enthalpies -1278.710324 Eh
Sum of electronic and thermal Free Energies -1278.785192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9101 0.4535 2.4470 5.5047

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2900 -117.0848 -122.6834 -1.0550 -20.4730 1.1640

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