GENERAL INFO

Title: 000033593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 O 3 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: -1012.16931970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5882 2.1460 -1.2614 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2499 -84.9753 -95.7633 0.2066 9.1889 2.6358

JOB |

Energies

Energy Value Units
SCF Done: -1012.16930891 Eh
Zero-point correction 0.219620 Eh
Thermal correction to Energy 0.235444 Eh
Thermal correction to Enthalpy 0.236388 Eh
Thermal correction to Gibbs Free Energy 0.174168 Eh
Sum of electronic and zero-point Energies -1011.949689 Eh
Sum of electronic and thermal Energies -1011.933865 Eh
Sum of electronic and thermal Enthalpies -1011.932921 Eh
Sum of electronic and thermal Free Energies -1011.995141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6548 2.0013 1.2554 5.2200

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9804 -84.3910 -95.8075 -1.6314 9.2050 -2.2314

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