GENERAL INFO

Title: 000070550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 2 P 1 S 4
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: -2437.24462565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1701 0.1472 2.5949 3.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8811 -122.2003 -137.7684 -8.4843 3.5230 1.5693

JOB |

Energies

Energy Value Units
SCF Done: -2437.24458179 Eh
Zero-point correction 0.272748 Eh
Thermal correction to Energy 0.295177 Eh
Thermal correction to Enthalpy 0.296121 Eh
Thermal correction to Gibbs Free Energy 0.215668 Eh
Sum of electronic and zero-point Energies -2436.971834 Eh
Sum of electronic and thermal Energies -2436.949405 Eh
Sum of electronic and thermal Enthalpies -2436.948460 Eh
Sum of electronic and thermal Free Energies -2437.028914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2823 -0.2761 -2.4864 3.3863

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1730 -123.6153 -135.8455 9.8835 1.4246 -3.1968

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