GENERAL INFO

Title: 000059265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 32 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: -1177.15566030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7287 0.9313 -2.7327 2.9776

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8403 -137.2598 -133.0765 -2.4406 -7.4540 -0.9020

JOB |

Energies

Energy Value Units
SCF Done: -1177.15555584 Eh
Zero-point correction 0.453652 Eh
Thermal correction to Energy 0.479399 Eh
Thermal correction to Enthalpy 0.480343 Eh
Thermal correction to Gibbs Free Energy 0.391889 Eh
Sum of electronic and zero-point Energies -1176.701904 Eh
Sum of electronic and thermal Energies -1176.676157 Eh
Sum of electronic and thermal Enthalpies -1176.675213 Eh
Sum of electronic and thermal Free Energies -1176.763667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7276 1.4963 -2.4691 2.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5354 -136.4733 -133.5617 -0.3902 -8.2912 -1.9236

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