GENERAL INFO

Title: 000087803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 39 P 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: -1447.46259589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0498 0.0215 -5.0786 5.0789

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1115 -141.0542 -154.5034 -0.0296 -0.0498 0.1449

JOB |

Energies

Energy Value Units
SCF Done: -1447.46261073 Eh
Zero-point correction 0.533004 Eh
Thermal correction to Energy 0.562397 Eh
Thermal correction to Enthalpy 0.563341 Eh
Thermal correction to Gibbs Free Energy 0.466544 Eh
Sum of electronic and zero-point Energies -1446.929606 Eh
Sum of electronic and thermal Energies -1446.900214 Eh
Sum of electronic and thermal Enthalpies -1446.899270 Eh
Sum of electronic and thermal Free Energies -1446.996067 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0264 0.0619 -5.0789 5.0794

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1224 -141.0433 -154.3422 0.0160 0.0159 0.1793

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