GENERAL INFO

Title: 000176790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105426
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 O 3 P 1 S 3
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: -2189.29545260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6106 -1.4575 1.0965 1.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5359 -117.1600 -147.1893 7.6441 1.7646 2.8325

JOB |

Energies

Energy Value Units
SCF Done: -2189.29537584 Eh
Zero-point correction 0.261787 Eh
Thermal correction to Energy 0.285310 Eh
Thermal correction to Enthalpy 0.286255 Eh
Thermal correction to Gibbs Free Energy 0.206433 Eh
Sum of electronic and zero-point Energies -2189.033589 Eh
Sum of electronic and thermal Energies -2189.010066 Eh
Sum of electronic and thermal Enthalpies -2189.009121 Eh
Sum of electronic and thermal Free Energies -2189.088943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6336 -1.3605 1.2041 1.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6132 -117.3810 -147.3792 8.0947 0.2132 0.5198

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