GENERAL INFO

Title: 000033594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21748
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: -1012.16913925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2075 -4.0607 -1.2928 4.2666

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1358 -88.9875 -94.6410 6.0554 -4.2426 -7.1931

JOB |

Energies

Energy Value Units
SCF Done: -1012.16909544 Eh
Zero-point correction 0.219697 Eh
Thermal correction to Energy 0.235402 Eh
Thermal correction to Enthalpy 0.236346 Eh
Thermal correction to Gibbs Free Energy 0.175867 Eh
Sum of electronic and zero-point Energies -1011.949399 Eh
Sum of electronic and thermal Energies -1011.933693 Eh
Sum of electronic and thermal Enthalpies -1011.932749 Eh
Sum of electronic and thermal Free Energies -1011.993228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5948 3.9431 1.5173 4.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5393 -84.1219 -95.4783 -5.4919 2.5082 -7.2175

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