GENERAL INFO

Title: 000100898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 5 P 2 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: -2482.02779587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2593 7.5103 -1.9420 7.7616

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4242 -200.0021 -181.3776 2.1103 3.3880 -0.8620

JOB |

Energies

Energy Value Units
SCF Done: -2482.02770179 Eh
Zero-point correction 0.468083 Eh
Thermal correction to Energy 0.498621 Eh
Thermal correction to Enthalpy 0.499565 Eh
Thermal correction to Gibbs Free Energy 0.406581 Eh
Sum of electronic and zero-point Energies -2481.559619 Eh
Sum of electronic and thermal Energies -2481.529081 Eh
Sum of electronic and thermal Enthalpies -2481.528136 Eh
Sum of electronic and thermal Free Energies -2481.621120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0794 -7.0238 -3.3008 7.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0765 -196.5359 -182.0309 2.6340 -1.2540 -1.6435

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