GENERAL INFO

Title: 000188084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -1354.08852348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8431 -1.9846 2.1042 3.0128

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6353 -103.1638 -106.4834 3.0235 4.6381 -3.8735

JOB |

Energies

Energy Value Units
SCF Done: -1354.08846258 Eh
Zero-point correction 0.232781 Eh
Thermal correction to Energy 0.249870 Eh
Thermal correction to Enthalpy 0.250814 Eh
Thermal correction to Gibbs Free Energy 0.185336 Eh
Sum of electronic and zero-point Energies -1353.855681 Eh
Sum of electronic and thermal Energies -1353.838592 Eh
Sum of electronic and thermal Enthalpies -1353.837648 Eh
Sum of electronic and thermal Free Energies -1353.903126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7910 2.8425 0.6128 3.0135

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3871 -101.1149 -110.0208 0.5723 -1.2772 0.4735

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