GENERAL INFO

Title: 000209699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 27 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: -1437.38616218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2890 0.2552 -0.7787 0.8690

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9321 -111.4345 -131.5696 1.6508 -1.6244 0.3648

JOB |

Energies

Energy Value Units
SCF Done: -1437.38622459 Eh
Zero-point correction 0.377079 Eh
Thermal correction to Energy 0.401642 Eh
Thermal correction to Enthalpy 0.402587 Eh
Thermal correction to Gibbs Free Energy 0.316904 Eh
Sum of electronic and zero-point Energies -1437.009146 Eh
Sum of electronic and thermal Energies -1436.984582 Eh
Sum of electronic and thermal Enthalpies -1436.983638 Eh
Sum of electronic and thermal Free Energies -1437.069321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3152 0.1885 -0.7862 0.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9601 -111.4934 -131.2285 1.4420 -2.2255 -1.3511

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