GENERAL INFO

Title: 000086594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 3 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: -1594.38530254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3190 2.9609 1.9614 3.5659

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5923 -160.7317 -149.0615 0.9722 1.2531 -10.0955

JOB |

Energies

Energy Value Units
SCF Done: -1594.38531102 Eh
Zero-point correction 0.489695 Eh
Thermal correction to Energy 0.519171 Eh
Thermal correction to Enthalpy 0.520116 Eh
Thermal correction to Gibbs Free Energy 0.423381 Eh
Sum of electronic and zero-point Energies -1593.895616 Eh
Sum of electronic and thermal Energies -1593.866140 Eh
Sum of electronic and thermal Enthalpies -1593.865195 Eh
Sum of electronic and thermal Free Energies -1593.961930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3109 -2.9336 2.0030 3.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5930 -159.1283 -149.4495 0.9480 -1.2458 9.8686

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