GENERAL INFO

Title: 000101350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 O 2 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: -1126.73376863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7195 -2.9029 3.4712 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0107 -77.9334 -80.2945 2.4954 3.4494 7.4718

JOB |

Energies

Energy Value Units
SCF Done: -1126.73380252 Eh
Zero-point correction 0.206419 Eh
Thermal correction to Energy 0.221328 Eh
Thermal correction to Enthalpy 0.222273 Eh
Thermal correction to Gibbs Free Energy 0.162507 Eh
Sum of electronic and zero-point Energies -1126.527384 Eh
Sum of electronic and thermal Energies -1126.512474 Eh
Sum of electronic and thermal Enthalpies -1126.511530 Eh
Sum of electronic and thermal Free Energies -1126.571296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3412 2.8232 3.5926 4.5819

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7858 -76.2849 -81.7504 1.3056 -4.3613 -5.5092

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