GENERAL INFO

Title: 000198661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119260
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: -1126.72066190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8739 0.8805 -3.0867 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6194 -72.6190 -85.3020 1.3944 -6.0071 2.4902

JOB |

Energies

Energy Value Units
SCF Done: -1126.72056183 Eh
Zero-point correction 0.205316 Eh
Thermal correction to Energy 0.219716 Eh
Thermal correction to Enthalpy 0.220660 Eh
Thermal correction to Gibbs Free Energy 0.162439 Eh
Sum of electronic and zero-point Energies -1126.515246 Eh
Sum of electronic and thermal Energies -1126.500846 Eh
Sum of electronic and thermal Enthalpies -1126.499902 Eh
Sum of electronic and thermal Free Energies -1126.558123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9419 0.9443 -3.0470 3.3261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5301 -73.9203 -85.0841 0.6585 -5.6867 4.9598

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