GENERAL INFO

Title: 000122514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 O 2 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: -1097.75300259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8908 0.6756 1.1114 3.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8651 -106.4026 -114.2883 1.6000 -1.8590 -0.4981

JOB |

Energies

Energy Value Units
SCF Done: -1097.75275405 Eh
Zero-point correction 0.393830 Eh
Thermal correction to Energy 0.414856 Eh
Thermal correction to Enthalpy 0.415800 Eh
Thermal correction to Gibbs Free Energy 0.345726 Eh
Sum of electronic and zero-point Energies -1097.358924 Eh
Sum of electronic and thermal Energies -1097.337898 Eh
Sum of electronic and thermal Enthalpies -1097.336954 Eh
Sum of electronic and thermal Free Energies -1097.407028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5883 0.3186 1.8018 3.1698

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9121 -106.7312 -115.8984 2.4367 -5.3552 1.9018

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