GENERAL INFO

Title: 000179382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 O 1 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: -1965.31392206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1827 -1.1544 0.9286 1.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7888 -115.0602 -127.1237 0.0875 3.3483 -2.0096

JOB |

Energies

Energy Value Units
SCF Done: -1965.31384125 Eh
Zero-point correction 0.289015 Eh
Thermal correction to Energy 0.310725 Eh
Thermal correction to Enthalpy 0.311669 Eh
Thermal correction to Gibbs Free Energy 0.232809 Eh
Sum of electronic and zero-point Energies -1965.024826 Eh
Sum of electronic and thermal Energies -1965.003116 Eh
Sum of electronic and thermal Enthalpies -1965.002172 Eh
Sum of electronic and thermal Free Energies -1965.081032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2144 -1.2508 0.7870 1.4933

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7509 -123.5278 -117.1580 2.9333 0.5071 -6.0789

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