GENERAL INFO

Title: 000299231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188239
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: -1171.48810802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0127 3.9550 -0.7438 4.1498

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1521 -135.3160 -118.2093 -8.3374 2.0304 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -1171.48804068 Eh
Zero-point correction 0.361151 Eh
Thermal correction to Energy 0.383056 Eh
Thermal correction to Enthalpy 0.384001 Eh
Thermal correction to Gibbs Free Energy 0.308360 Eh
Sum of electronic and zero-point Energies -1171.126890 Eh
Sum of electronic and thermal Energies -1171.104984 Eh
Sum of electronic and thermal Enthalpies -1171.104040 Eh
Sum of electronic and thermal Free Energies -1171.179681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0416 -3.9520 0.7210 4.1500

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9760 -131.7871 -120.2907 -7.9740 0.9777 5.4858

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