GENERAL INFO

Title: 000158713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 O 3 P 1 S 2
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: -1715.12688926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8172 0.4910 1.6983 1.9476

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1556 -104.5251 -121.9577 -4.0214 8.7494 6.2266

JOB |

Energies

Energy Value Units
SCF Done: -1715.12690991 Eh
Zero-point correction 0.247005 Eh
Thermal correction to Energy 0.268154 Eh
Thermal correction to Enthalpy 0.269098 Eh
Thermal correction to Gibbs Free Energy 0.191957 Eh
Sum of electronic and zero-point Energies -1714.879905 Eh
Sum of electronic and thermal Energies -1714.858756 Eh
Sum of electronic and thermal Enthalpies -1714.857811 Eh
Sum of electronic and thermal Free Energies -1714.934953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9078 -0.4972 -1.6504 1.9481

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4823 -100.9674 -121.9209 8.3441 -11.1915 0.9073

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