GENERAL INFO

Title: 000172064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 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: -1322.60101840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4420 3.6284 2.8620 4.8411

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8939 -133.5303 -152.8265 0.0019 4.8268 -2.9315

JOB |

Energies

Energy Value Units
SCF Done: -1322.60094682 Eh
Zero-point correction 0.377116 Eh
Thermal correction to Energy 0.401327 Eh
Thermal correction to Enthalpy 0.402271 Eh
Thermal correction to Gibbs Free Energy 0.320872 Eh
Sum of electronic and zero-point Energies -1322.223831 Eh
Sum of electronic and thermal Energies -1322.199620 Eh
Sum of electronic and thermal Enthalpies -1322.198676 Eh
Sum of electronic and thermal Free Energies -1322.280075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2053 -3.2601 -2.8192 4.8415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5444 -132.0524 -152.1536 -0.8631 -5.7908 -1.0605

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