GENERAL INFO

Title: 000025457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17560
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: -1326.17637120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 -4.0233 1.2483 4.2126

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0810 -139.7023 -146.2612 -20.7766 0.2221 7.6532

JOB |

Energies

Energy Value Units
SCF Done: -1326.17628502 Eh
Zero-point correction 0.442549 Eh
Thermal correction to Energy 0.468618 Eh
Thermal correction to Enthalpy 0.469562 Eh
Thermal correction to Gibbs Free Energy 0.382421 Eh
Sum of electronic and zero-point Energies -1325.733736 Eh
Sum of electronic and thermal Energies -1325.707667 Eh
Sum of electronic and thermal Enthalpies -1325.706723 Eh
Sum of electronic and thermal Free Energies -1325.793864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0828 3.9307 1.5127 4.2125

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1414 -136.5641 -147.2975 -20.4958 -1.7717 -7.0134

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