GENERAL INFO

Title: 000059262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 O 1 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: -1059.39937257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1613 -0.1005 0.0998 0.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1151 -103.9755 -116.3944 3.4632 3.7736 -0.9746

JOB |

Energies

Energy Value Units
SCF Done: -1059.39935568 Eh
Zero-point correction 0.370228 Eh
Thermal correction to Energy 0.393383 Eh
Thermal correction to Enthalpy 0.394327 Eh
Thermal correction to Gibbs Free Energy 0.313333 Eh
Sum of electronic and zero-point Energies -1059.029128 Eh
Sum of electronic and thermal Energies -1059.005973 Eh
Sum of electronic and thermal Enthalpies -1059.005029 Eh
Sum of electronic and thermal Free Energies -1059.086022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1642 0.0914 -0.1032 0.2144

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6230 -104.4620 -116.3213 -3.7776 -2.9645 -2.5566

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