GENERAL INFO

Title: 000298585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26OS
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: -1135.59866253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0168 -2.4423 -1.4707 3.4921

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6682 -129.1151 -125.9072 3.5148 2.7535 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -1135.59878477 Eh
Zero-point correction 0.388220 Eh
Thermal correction to Energy 0.408826 Eh
Thermal correction to Enthalpy 0.409770 Eh
Thermal correction to Gibbs Free Energy 0.338489 Eh
Sum of electronic and zero-point Energies -1135.210565 Eh
Sum of electronic and thermal Energies -1135.189959 Eh
Sum of electronic and thermal Enthalpies -1135.189015 Eh
Sum of electronic and thermal Free Energies -1135.260295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1256 2.5252 1.1414 3.4925

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5083 -128.0116 -125.8574 -4.3009 -2.5399 0.5573

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