GENERAL INFO

Title: 000146141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 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: -1286.84577353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4391 0.6897 4.1994 5.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9628 -133.7540 -142.9305 -15.5570 4.0105 -3.8081

JOB |

Energies

Energy Value Units
SCF Done: -1286.84590497 Eh
Zero-point correction 0.405969 Eh
Thermal correction to Energy 0.426856 Eh
Thermal correction to Enthalpy 0.427800 Eh
Thermal correction to Gibbs Free Energy 0.357613 Eh
Sum of electronic and zero-point Energies -1286.439936 Eh
Sum of electronic and thermal Energies -1286.419049 Eh
Sum of electronic and thermal Enthalpies -1286.418105 Eh
Sum of electronic and thermal Free Energies -1286.488292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1390 4.3365 1.1263 5.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.9878 -144.5058 -134.6954 -8.8337 15.6031 -3.7508

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