GENERAL INFO

Title: 000079998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 O 3 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: -1213.21055065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2892 2.5663 0.1259 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3773 -135.0936 -133.4739 -21.7317 -1.5451 0.0277

JOB |

Energies

Energy Value Units
SCF Done: -1213.21054572 Eh
Zero-point correction 0.447638 Eh
Thermal correction to Energy 0.474022 Eh
Thermal correction to Enthalpy 0.474966 Eh
Thermal correction to Gibbs Free Energy 0.385858 Eh
Sum of electronic and zero-point Energies -1212.762908 Eh
Sum of electronic and thermal Energies -1212.736524 Eh
Sum of electronic and thermal Enthalpies -1212.735580 Eh
Sum of electronic and thermal Free Energies -1212.824688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2850 2.5735 -0.0800 4.1738

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6693 -135.2124 -133.4714 20.7999 -1.0951 -0.0963

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