GENERAL INFO

Title: 000037125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 O 2 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: -2153.41828622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7603 0.9326 1.8747 3.4646

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2573 -139.5737 -141.7374 -9.3979 -2.3461 -2.0847

JOB |

Energies

Energy Value Units
SCF Done: -2153.41825272 Eh
Zero-point correction 0.287056 Eh
Thermal correction to Energy 0.308950 Eh
Thermal correction to Enthalpy 0.309894 Eh
Thermal correction to Gibbs Free Energy 0.232034 Eh
Sum of electronic and zero-point Energies -2153.131196 Eh
Sum of electronic and thermal Energies -2153.109302 Eh
Sum of electronic and thermal Enthalpies -2153.108358 Eh
Sum of electronic and thermal Free Energies -2153.186218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6859 1.3575 1.7154 3.4640

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9054 -139.1515 -139.8000 -10.7108 -1.7093 -1.5590

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