GENERAL INFO

Title: 000025456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 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: -1326.17662192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8779 3.3901 1.2236 5.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7207 -136.1115 -147.8660 17.7518 13.0480 -2.7931

JOB |

Energies

Energy Value Units
SCF Done: -1326.17658027 Eh
Zero-point correction 0.442647 Eh
Thermal correction to Energy 0.469701 Eh
Thermal correction to Enthalpy 0.470645 Eh
Thermal correction to Gibbs Free Energy 0.378941 Eh
Sum of electronic and zero-point Energies -1325.733933 Eh
Sum of electronic and thermal Energies -1325.706879 Eh
Sum of electronic and thermal Enthalpies -1325.705935 Eh
Sum of electronic and thermal Free Energies -1325.797639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9606 -3.1782 -1.4961 5.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.5558 -133.8489 -148.0919 -14.6940 -14.3459 -1.0163

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