GENERAL INFO

Title: 000187444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 O 2 P 1 S 1
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: -1243.29545935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0736 0.8154 0.8980 1.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4815 -96.2864 -93.3003 2.8156 1.0487 -8.3119

JOB |

Energies

Energy Value Units
SCF Done: -1243.29539806 Eh
Zero-point correction 0.269279 Eh
Thermal correction to Energy 0.286387 Eh
Thermal correction to Enthalpy 0.287332 Eh
Thermal correction to Gibbs Free Energy 0.221466 Eh
Sum of electronic and zero-point Energies -1243.026119 Eh
Sum of electronic and thermal Energies -1243.009011 Eh
Sum of electronic and thermal Enthalpies -1243.008067 Eh
Sum of electronic and thermal Free Energies -1243.073932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2603 0.3584 -1.1319 1.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9814 -86.8566 -103.9307 -0.8597 -0.6332 3.0606

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