GENERAL INFO

Title: 000283238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26O4S
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: -1170.61394596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -1.2407 7.0715 7.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0254 -123.0169 -125.5296 3.9471 0.4375 8.2430

JOB |

Energies

Energy Value Units
SCF Done: -1170.61385423 Eh
Zero-point correction 0.367030 Eh
Thermal correction to Energy 0.388402 Eh
Thermal correction to Enthalpy 0.389346 Eh
Thermal correction to Gibbs Free Energy 0.318413 Eh
Sum of electronic and zero-point Energies -1170.246824 Eh
Sum of electronic and thermal Energies -1170.225453 Eh
Sum of electronic and thermal Enthalpies -1170.224508 Eh
Sum of electronic and thermal Free Energies -1170.295442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0542 5.8896 -4.1058 7.1797

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3243 -128.1296 -116.5577 -2.9202 -3.0357 0.3710

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