GENERAL INFO

Title: 000017242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -2076.27297262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3487 2.8696 -0.4949 5.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1362 -113.0965 -134.2710 1.5093 12.9314 5.4462

JOB |

Energies

Energy Value Units
SCF Done: -2076.27299440 Eh
Zero-point correction 0.267047 Eh
Thermal correction to Energy 0.289602 Eh
Thermal correction to Enthalpy 0.290546 Eh
Thermal correction to Gibbs Free Energy 0.211159 Eh
Sum of electronic and zero-point Energies -2076.005947 Eh
Sum of electronic and thermal Energies -2075.983393 Eh
Sum of electronic and thermal Enthalpies -2075.982449 Eh
Sum of electronic and thermal Free Energies -2076.061835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6215 -3.4071 -1.6321 5.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3349 -113.6938 -131.7037 2.6371 -16.0989 -0.2417

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