GENERAL INFO

Title: 000159143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 O 3 P 1 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: -1793.63210302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7733 -1.2827 1.3693 2.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9956 -122.5224 -127.4214 -9.2485 -0.2355 -0.6065

JOB |

Energies

Energy Value Units
SCF Done: -1793.63195494 Eh
Zero-point correction 0.302955 Eh
Thermal correction to Energy 0.325794 Eh
Thermal correction to Enthalpy 0.326738 Eh
Thermal correction to Gibbs Free Energy 0.246812 Eh
Sum of electronic and zero-point Energies -1793.329000 Eh
Sum of electronic and thermal Energies -1793.306161 Eh
Sum of electronic and thermal Enthalpies -1793.305217 Eh
Sum of electronic and thermal Free Energies -1793.385143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7250 -0.7849 1.7543 2.5825

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6109 -123.9971 -126.5299 -8.2817 3.0918 -1.9424

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