GENERAL INFO

Title: 000014761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9120
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: -1322.58644206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6488 4.3573 -0.4979 4.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0463 -140.4219 -144.1531 7.1417 1.0707 5.2885

JOB |

Energies

Energy Value Units
SCF Done: -1322.58638139 Eh
Zero-point correction 0.374773 Eh
Thermal correction to Energy 0.398024 Eh
Thermal correction to Enthalpy 0.398968 Eh
Thermal correction to Gibbs Free Energy 0.324768 Eh
Sum of electronic and zero-point Energies -1322.211608 Eh
Sum of electronic and thermal Energies -1322.188357 Eh
Sum of electronic and thermal Enthalpies -1322.187413 Eh
Sum of electronic and thermal Free Energies -1322.261613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5964 4.2463 -1.1251 4.4331

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9759 -137.0712 -145.6931 6.6423 0.8544 4.9160

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