GENERAL INFO

Title: 000023920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 24 O 1 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: -1172.47329488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3722 0.0243 0.6612 0.7592

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8162 -121.3647 -128.3953 -15.0144 -9.3074 0.9154

JOB |

Energies

Energy Value Units
SCF Done: -1172.47340079 Eh
Zero-point correction 0.374562 Eh
Thermal correction to Energy 0.393133 Eh
Thermal correction to Enthalpy 0.394077 Eh
Thermal correction to Gibbs Free Energy 0.329267 Eh
Sum of electronic and zero-point Energies -1172.098839 Eh
Sum of electronic and thermal Energies -1172.080268 Eh
Sum of electronic and thermal Enthalpies -1172.079323 Eh
Sum of electronic and thermal Free Energies -1172.144133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3731 0.0217 0.6605 0.7589

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9294 -119.9217 -128.4301 -14.2454 -8.6575 1.2247

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