GENERAL INFO

Title: 000117907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 35 O 2 P 1 S 2
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: -1917.21877414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5826 -1.2317 -2.3822 2.7443

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4995 -151.8148 -163.6124 6.5845 4.9142 -6.4829

JOB |

Energies

Energy Value Units
SCF Done: -1917.21869297 Eh
Zero-point correction 0.483573 Eh
Thermal correction to Energy 0.511967 Eh
Thermal correction to Enthalpy 0.512911 Eh
Thermal correction to Gibbs Free Energy 0.421022 Eh
Sum of electronic and zero-point Energies -1916.735120 Eh
Sum of electronic and thermal Energies -1916.706726 Eh
Sum of electronic and thermal Enthalpies -1916.705782 Eh
Sum of electronic and thermal Free Energies -1916.797671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 1.1357 -2.3302 2.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3999 -149.2020 -162.7710 4.2998 -4.8737 5.0553

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