GENERAL INFO

Title: 000229559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32O2S
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: -1176.29617435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5814 -0.0483 3.1947 3.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7392 -122.9442 -137.4639 3.1146 -1.9549 -1.6472

JOB |

Energies

Energy Value Units
SCF Done: -1176.29607527 Eh
Zero-point correction 0.451470 Eh
Thermal correction to Energy 0.477212 Eh
Thermal correction to Enthalpy 0.478156 Eh
Thermal correction to Gibbs Free Energy 0.387073 Eh
Sum of electronic and zero-point Energies -1175.844606 Eh
Sum of electronic and thermal Energies -1175.818864 Eh
Sum of electronic and thermal Enthalpies -1175.817919 Eh
Sum of electronic and thermal Free Energies -1175.909002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5544 0.1418 -3.1968 3.2476

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1187 -123.1253 -137.0575 -2.9843 -3.0693 2.2673

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