GENERAL INFO

Title: 000283546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2S
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: -1171.51869664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1851 -0.0595 1.3031 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6923 -120.4941 -123.6709 -2.1026 -3.7073 4.0546

JOB |

Energies

Energy Value Units
SCF Done: -1171.51854221 Eh
Zero-point correction 0.364403 Eh
Thermal correction to Energy 0.385097 Eh
Thermal correction to Enthalpy 0.386041 Eh
Thermal correction to Gibbs Free Energy 0.311547 Eh
Sum of electronic and zero-point Energies -1171.154139 Eh
Sum of electronic and thermal Energies -1171.133445 Eh
Sum of electronic and thermal Enthalpies -1171.132501 Eh
Sum of electronic and thermal Free Energies -1171.206995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1934 -0.2210 1.2581 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2025 -118.5269 -125.5305 -2.0384 3.0819 -2.9292

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